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

• ChemBase编号: 835982
• 分子式: C15H24N8
• 平均质量: 316.40466
• 单一同位素质量: 316.21239281
• SMILES: n1c(nc2c(c1NCCn1nc(nc1C)C)CCNC2)N(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H24N8/c1-10-18-11(2)23(21-10)8-7-17-14-12-5-6-16-9-13(12)19-15(20-14)22(3)4/h16H,5-9H2,1-4H3,(H,17,19,20)
• InChIKey: RPNWOIIMTMKWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.47699
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4036617
• LogD (pH = 7.4): 0.33434087
• Log P: 0.941733
• 摩尔折射率: 104.8712 cm^3
• 极化性: 33.405663 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5