2-{[2-(oxan-2-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 853752
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: [nH]1c(=O)c2c(nc1NCCC1OCCCC1)CCNCC2
• Canonical SMILES: O=c1[nH]c(NCCC2CCCCO2)nc2c1CCNCC2
• InChI: InChI=1S/C15H24N4O2/c20-14-12-5-7-16-8-6-13(12)18-15(19-14)17-9-4-11-3-1-2-10-21-11/h11,16H,1-10H2,(H2,17,18,19,20)
• InChIKey: LUIIWAUAVURUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(oxan-2-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[2-(oxan-2-yl)ethyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{[2-(tetrahydro-2H-pyran-2-yl)ethyl]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: 8.835056
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3693027
• LogD (pH = 7.4): -2.2219758
• Log P: -1.0301865
• 摩尔折射率: 81.93 cm^3
• 极化性: 31.234573 Å^3
• 极化表面积: 74.75 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: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.7
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4