N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 454296
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(n(nc1C)CCCNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCCCn2nc(nc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N7O/c1-4-26-12-17-22-16-7-10-19-9-6-15(16)18(23-17)20-8-5-11-25-14(3)21-13(2)24-25/h19H,4-12H2,1-3H3,(H,20,22,23)
• InChIKey: XWEVJNLSGAJVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.222547
• LogD (pH = 7.4): -1.0224528
• Log P: 1.0564172
• 摩尔折射率: 115.8878 cm^3
• 极化性: 38.401943 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.27
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 8