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

• ChemBase编号: 747739
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-20-19(26)14-6-11-25(12-14)18-15-4-9-22-10-5-16(15)23-17(24-18)13-2-7-21-8-3-13/h2-3,7-8,14,22H,4-6,9-12H2,1H3,(H,20,26)
• InChIKey: NZCAVTBVNHVKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1680846
• LogD (pH = 7.4): -0.98103076
• Log P: 1.1262536
• 摩尔折射率: 111.7992 cm^3
• 极化性: 38.587646 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.18
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3