5-methyl-N-[(1-phenylcyclopentyl)methyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 676877
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H27N5OS/c1-18-21-23(28-15-20-11-5-8-14-27-20)30-17-31-25(21)33-22(18)24(32)29-16-26(12-6-7-13-26)19-9-3-2-4-10-19/h2-5,8-11,14,17H,6-7,12-13,15-16H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: JYAYYDLPMRSBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.846176
• LogD (pH = 7.4): 4.8503733
• Log P: 4.850427
• 摩尔折射率: 132.8933 cm^3
• 极化性: 50.24948 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -6.97
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7