2-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 843536
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-24(12-14-11-17(26-23-14)13-5-3-2-4-6-13)19-21-16-8-10-20-9-7-15(16)18(25)22-19/h2-6,11,20H,7-10,12H2,1H3,(H,21,22,25)
• InChIKey: ZNBGBJPLBQFJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{methyl[(5-phenylisoxazol-3-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.792221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2340019
• LogD (pH = 7.4): -1.1298417
• Log P: 0.038391262
• 摩尔折射率: 100.0497 cm^3
• 极化性: 38.576057 Å^3
• 极化表面积: 82.76 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: 1.24
• LOG S: -2.82
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4