2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 794419
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c(scc1C(=O)N)N1CCc2c(nc(nc2CC1)C)N1CCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H22N6OS/c1-11-19-13-5-9-23(17-21-14(10-25-17)15(18)24)8-4-12(13)16(20-11)22-6-2-3-7-22/h10H,2-9H2,1H3,(H2,18,24)
• InChIKey: AWTVMPHKEFVPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-(2-methyl-4-pyrrolidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6370128
• LogD (pH = 7.4): 2.4709606
• Log P: 2.5053782
• 摩尔折射率: 99.5459 cm^3
• 极化性: 35.9742 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.08
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3