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

• ChemBase编号: 351701
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCc1cc(n[nH]1)c1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2[nH]nc(c2)c2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H23N7/c1-26(2)19-22-17-12-20-9-8-15(17)18(23-19)21-11-14-10-16(25-24-14)13-6-4-3-5-7-13/h3-7,10,20H,8-9,11-12H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: MVGLIHCYWMAXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2346005
• LogD (pH = 7.4): 1.9592783
• Log P: 2.5652442
• 摩尔折射率: 106.5813 cm^3
• 极化性: 39.937904 Å^3
• 极化表面积: 81.76 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: 2.67
• LOG S: -3.02
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5