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

• ChemBase编号: 627942
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-23-10-11-24(12-16(23)25)18-13-5-8-19-9-6-14(13)21-17(22-18)15-4-2-3-7-20-15/h2-4,7,19H,5-6,8-12H2,1H3
• InChIKey: IHJFFPPDFSWTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.545364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9628639
• LogD (pH = 7.4): -0.76721996
• Log P: 1.3159056
• 摩尔折射率: 106.8126 cm^3
• 极化性: 36.755085 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2