N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 659366
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H33N5O2S/c1-16-21-23(26-14-19-13-17-2-3-18(19)12-17)27-15-28-24(21)33-22(16)25(31)30-6-4-20(5-7-30)29-8-10-32-11-9-29/h2-3,15,17-20H,4-14H2,1H3,(H,26,27,28)/t17-,18+,19-/m1/s1
• InChIKey: MZYIPUAACLZYDZ-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69749236
• LogD (pH = 7.4): 2.2611506
• Log P: 2.5307221
• 摩尔折射率: 134.3006 cm^3
• 极化性: 50.181618 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5