N2,N2,N4,N4-tetramethyl-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 451496
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1[nH]ccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C16H22N6O/c1-20(2)14-11-7-9-22(15(23)12-6-5-8-17-12)10-13(11)18-16(19-14)21(3)4/h5-6,8,17H,7,9-10H2,1-4H3
• InChIKey: OUNHFVISFFTGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.750155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1361187
• LogD (pH = 7.4): 1.6688101
• Log P: 1.6827779
• 摩尔折射率: 92.7471 cm^3
• 极化性: 33.12639 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.02
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3