3-[4-(cyclobutylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-ol

• ChemBase编号: 497395
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1c(nccc1)O)CC2)NC1CCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CCC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H23N5O2/c1-12-21-16-8-11-24(19(26)15-6-3-9-20-18(15)25)10-7-14(16)17(22-12)23-13-4-2-5-13/h3,6,9,13H,2,4-5,7-8,10-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: BOLNRFLOSBMGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclobutylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[4-(cyclobutylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridin-2-ol
• 别名: 3-{[4-(cyclobutylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.017499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3126233
• LogD (pH = 7.4): 2.7040784
• Log P: 2.7133565
• 摩尔折射率: 100.7749 cm^3
• 极化性: 36.874634 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3