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

• ChemBase编号: 368749
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(n(nc1C)CCNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCCn2nc(nc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N7O/c1-4-25-11-16-21-15-6-8-18-7-5-14(15)17(22-16)19-9-10-24-13(3)20-12(2)23-24/h18H,4-11H2,1-3H3,(H,19,21,22)
• InChIKey: USNCOFKVSMPTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.747616
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.29549
• LogD (pH = 7.4): -1.0951377
• Log P: 0.9833617
• 摩尔折射率: 111.0224 cm^3
• 极化性: 36.565388 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.2
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7