N4-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 568129
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)n2ccnc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N7/c1-12-21-8-9-25(12)14-4-2-13(3-5-14)10-22-17-15-6-7-20-11-16(15)23-18(19)24-17/h2-5,8-9,20H,6-7,10-11H2,1H3,(H3,19,22,23,24)
• InChIKey: RKXAJTYROKFNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.33502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0387657
• LogD (pH = 7.4): 0.5070221
• Log P: 1.2572428
• 摩尔折射率: 110.9131 cm^3
• 极化性: 37.337307 Å^3
• 极化表面积: 93.68 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: 3
• Log P: 1.39
• LOG S: -1.82
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 4