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

• ChemBase编号: 539289
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCCCC1
• InChI: InChI=1S/C21H26N4OS/c1-13-17-19(22-11-16-10-14-5-6-15(16)9-14)23-12-24-20(17)27-18(13)21(26)25-7-3-2-4-8-25/h5-6,12,14-16H,2-4,7-11H2,1H3,(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: DKWJEYRYEKCXNV-OWCLPIDISA-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-(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-(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-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.571242
• LogD (pH = 7.4): 3.5727632
• Log P: 3.5727825
• 摩尔折射率: 111.917 cm^3
• 极化性: 41.317444 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: 4.08
• LOG S: -5.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4