5-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 674616
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cnc(nc1)NC)CC2)NC1CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(CC1)nc(nc2NC1CC1)C
• InChI: InChI=1S/C18H23N7O/c1-11-22-15-6-8-25(17(26)12-9-20-18(19-2)21-10-12)7-5-14(15)16(23-11)24-13-3-4-13/h9-10,13H,3-8H2,1-2H3,(H,19,20,21)(H,22,23,24)
• InChIKey: XOIHRTSBVLQHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• 别名: N-cyclopropyl-2-methyl-7-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.818386
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3394298
• LogD (pH = 7.4): 0.73174685
• Log P: 0.7400039
• 摩尔折射率: 102.8405 cm^3
• 极化性: 36.525726 Å^3
• 极化表面积: 95.93 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.92
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 4