1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 746846
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CCc1ccncc1)CC2)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-14-22-18-9-13-25(19(26)5-2-15-6-10-21-11-7-15)12-8-17(18)20(23-14)24-16-3-4-16/h6-7,10-11,16H,2-5,8-9,12-13H2,1H3,(H,22,23,24)
• InChIKey: VUPZFTSVIRVCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.57108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2744735
• LogD (pH = 7.4): 1.7829047
• Log P: 1.7929198
• 摩尔折射率: 102.5319 cm^3
• 极化性: 38.296867 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.02
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5