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

• ChemBase编号: 656306
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: n1c(nc2c(c1NCCc1nc(n[nH]1)c1cnccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2[nH]nc(n2)c2cccnc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H23N9/c1-27(2)18-22-14-11-20-8-5-13(14)17(24-18)21-9-6-15-23-16(26-25-15)12-4-3-7-19-10-12/h3-4,7,10,20H,5-6,8-9,11H2,1-2H3,(H,21,22,24)(H,23,25,26)
• InChIKey: DOXVEIKLIVTUEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50789
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.75568914
• LogD (pH = 7.4): 0.9849934
• Log P: 1.447938
• 摩尔折射率: 118.3943 cm^3
• 极化性: 39.245728 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.18
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6