4-[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 645542
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(NC2CC2)nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C18H29N7O/c1-23(2)18(26)25-11-9-24(10-12-25)16-14-5-7-19-8-6-15(14)21-17(22-16)20-13-3-4-13/h13,19H,3-12H2,1-2H3,(H,20,21,22)
• InChIKey: XGKXRXFIKAJWJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.062624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0154533
• LogD (pH = 7.4): -1.689608
• Log P: 0.473908
• 摩尔折射率: 104.3416 cm^3
• 极化性: 38.146175 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3