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

• ChemBase编号: 709860
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H23N7/c1-20(2)15-18-12-9-16-6-5-11(12)14(19-15)22(4)10-13-17-7-8-21(13)3/h7-8,16H,5-6,9-10H2,1-4H3
• InChIKey: WRTHJWHISNJPDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.750681
• LogD (pH = 7.4): 0.502934
• Log P: 1.1216216
• 摩尔折射率: 89.6655 cm^3
• 极化性: 32.59236 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.83
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4