N4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 837878
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C20H28N6/c1-13-6-11-22-17(12-13)18(14-4-5-14)24-19-15-7-9-21-10-8-16(15)23-20(25-19)26(2)3/h6,11-12,14,18,21H,4-5,7-10H2,1-3H3,(H,23,24,25)
• InChIKey: AANOLQWQTKAJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.449886
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57533854
• LogD (pH = 7.4): 0.7489053
• Log P: 2.9147506
• 摩尔折射率: 107.001 cm^3
• 极化性: 39.59641 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -1.81
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5