4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine-1-carboxamide

• ChemBase编号: 778076
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(C(=O)N)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)C(=O)N)C
• InChI: InChI=1S/C15H24N6O/c1-11-17-13-4-6-19(2)5-3-12(13)14(18-11)20-7-9-21(10-8-20)15(16)22/h3-10H2,1-2H3,(H2,16,22)
• InChIKey: FHVXYYFASBFCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.398912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.058214
• LogD (pH = 7.4): -0.22631943
• Log P: 0.5671879
• 摩尔折射率: 87.1163 cm^3
• 极化性: 32.133286 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.4
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1