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

• ChemBase编号: 491207
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C22H28N4OS/c1-13-5-7-26(8-6-13)22(27)19-14(2)18-20(24-12-25-21(18)28-19)23-11-17-10-15-3-4-16(17)9-15/h3-4,12-13,15-17H,5-11H2,1-2H3,(H,23,24,25)/t15-,16+,17-/m1/s1
• InChIKey: QFBRPXXBJCGMLW-IXDOHACOSA-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-methylpiperidine-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-methylpiperidine-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-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.858261
• LogD (pH = 7.4): 3.8597822
• Log P: 3.8598018
• 摩尔折射率: 116.4656 cm^3
• 极化性: 43.157345 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4