N2,N2-dimethyl-N4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 841188
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCc1c(n3nccc3)cccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccccc2n2cccn2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H23N7/c1-25(2)19-23-16-13-20-10-8-15(16)18(24-19)21-12-14-6-3-4-7-17(14)26-11-5-9-22-26/h3-7,9,11,20H,8,10,12-13H2,1-2H3,(H,21,23,24)
• InChIKey: RJUVHSLLFDMNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{[2-(pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[2-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.197285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06278638
• LogD (pH = 7.4): 1.7874914
• Log P: 2.393802
• 摩尔折射率: 106.6139 cm^3
• 极化性: 39.250576 Å^3
• 极化表面积: 70.9 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: 2.56
• LOG S: -2.93
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5