2-(ethoxymethyl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 444052
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C)NCc1ncc[nH]1
• Canonical SMILES: CCOCc1nc(NCc2ncc[nH]2)c2c(n1)CCN(CC2)C
• InChI: InChI=1S/C16H24N6O/c1-3-23-11-15-20-13-5-9-22(2)8-4-12(13)16(21-15)19-10-14-17-6-7-18-14/h6-7H,3-5,8-11H2,1-2H3,(H,17,18)(H,19,20,21)
• InChIKey: YFYGHAJHDRMLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.614445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3199499
• LogD (pH = 7.4): 0.10222427
• Log P: 0.9079843
• 摩尔折射率: 91.9799 cm^3
• 极化性: 33.993744 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.15
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6