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

• ChemBase编号: 830650
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCc1nc(n[nH]1)c1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2[nH]nc(n2)c2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H22N8/c1-26(2)18-21-14-10-19-9-8-13(14)17(23-18)20-11-15-22-16(25-24-15)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3,(H,20,21,23)(H,22,24,25)
• InChIKey: YYNIDGMAQVGICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[(3-phenyl-1H-1,2,4-triazol-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-1,2,4-triazol-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-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.277511
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.29927772
• LogD (pH = 7.4): 1.9532228
• Log P: 2.1326146
• 摩尔折射率: 115.8518 cm^3
• 极化性: 38.37008 Å^3
• 极化表面积: 94.65 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: 5
• 质子供体: 3
• Log P: 2.33
• LOG S: -2.74
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5