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

• ChemBase编号: 774901
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(N2CC(=O)N(CC2)C2CCCCC2)c2c(ncn1)CCNCC2
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H27N5O/c24-17-12-22(10-11-23(17)14-4-2-1-3-5-14)18-15-6-8-19-9-7-16(15)20-13-21-18/h13-14,19H,1-12H2
• InChIKey: QQFADXQLMVJKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• 别名: 1-cyclohexyl-4-(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: 18.477468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7643125
• LogD (pH = 7.4): -0.6607767
• Log P: 1.4150972
• 摩尔折射率: 94.9446 cm^3
• 极化性: 35.852943 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: 0.39
• LOG S: -1.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2