N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 471323
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H27N5OS/c1-12-14-16(19-9-10-23(2)3)20-11-21-18(14)25-15(12)17(24)22-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H,22,24)(H,19,20,21)
• InChIKey: VOLFRKJDJHWFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-4-{[2-(dimethylamino)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13563319
• LogD (pH = 7.4): 1.5676217
• Log P: 2.8985503
• 摩尔折射率: 104.356 cm^3
• 极化性: 39.02105 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.01
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5