N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 495197
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H24N6/c1-3-12-4-5-13(20-10-12)11-23(2)16-14-6-8-19-9-7-15(14)21-17(18)22-16/h4-5,10,19H,3,6-9,11H2,1-2H3,(H2,18,21,22)
• InChIKey: BRTIPTIXLVMMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(5-ethylpyridin-2-yl)methyl]-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.574049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5955964
• LogD (pH = 7.4): -0.1063716
• Log P: 2.0650816
• 摩尔折射率: 94.4213 cm^3
• 极化性: 34.800858 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -0.6
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4