5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 732204
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C
• InChI: InChI=1S/C21H25N5OS/c1-13-6-5-9-26(11-13)21(27)18-15(3)17-19(23-12-24-20(17)28-18)22-10-16-8-4-7-14(2)25-16/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H,22,23,24)
• InChIKey: GEBBPWJBFTVGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(3-methylpiperidine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(3-methyl-1-piperidinyl)carbonyl]-N-[(6-methyl-2-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2232335
• LogD (pH = 7.4): 3.2390876
• Log P: 3.2392929
• 摩尔折射率: 113.358 cm^3
• 极化性: 42.426266 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.68
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4