4-methyl-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 750459
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CCC(=O)N(CC1)C
• Canonical SMILES: O=C1CCN(CCN1C)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-24-13-14-25(12-9-18(24)26)20-16-7-10-21-11-8-17(16)22-19(23-20)15-5-3-2-4-6-15/h2-6,21H,7-14H2,1H3
• InChIKey: YNTGFFGGDMXPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9414917
• LogD (pH = 7.4): 0.24366222
• Log P: 2.35334
• 摩尔折射率: 114.0409 cm^3
• 极化性: 39.48445 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.28
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2