N4-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 780558
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H28N6/c1-13-4-6-14(7-5-13)17(25(2)3)12-22-18-15-8-10-21-11-9-16(15)23-19(20)24-18/h4-7,17,21H,8-12H2,1-3H3,(H3,20,22,23,24)
• InChIKey: VWAWRDLCNKQIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.598555
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.549146
• LogD (pH = 7.4): -1.4029164
• Log P: 2.1998591
• 摩尔折射率: 105.9539 cm^3
• 极化性: 39.075405 Å^3
• 极化表面积: 79.1 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: 3
• Log P: 2.45
• LOG S: -2.77
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5