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

• ChemBase编号: 489468
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H29N5OS/c1-17-22-24(27-15-20-14-18-7-8-19(20)13-18)28-16-29-25(22)33-23(17)26(32)31-11-9-30(10-12-31)21-5-3-2-4-6-21/h2-8,16,18-20H,9-15H2,1H3,(H,27,28,29)/t18-,19+,20-/m1/s1
• InChIKey: OVTWKKRRHDQANA-HSALFYBXSA-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-phenylpiperazine-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-phenylpiperazine-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-phenyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.05437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.455487
• LogD (pH = 7.4): 4.460591
• Log P: 4.460656
• 摩尔折射率: 136.3236 cm^3
• 极化性: 50.20792 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -7.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5