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

• ChemBase编号: 329013
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)c1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C16H23N5O/c22-14-10-21(9-1-6-18-14)16-12-4-7-17-8-5-13(12)19-15(20-16)11-2-3-11/h11,17H,1-10H2,(H,18,22)
• InChIKey: UZQUPDMQFUFXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.437703
• LogD (pH = 7.4): -1.2439477
• Log P: 0.8718858
• 摩尔折射率: 85.9227 cm^3
• 极化性: 32.100143 Å^3
• 极化表面积: 70.15 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: 2
• Log P: -1.62
• LOG S: -1.32
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2