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

• ChemBase编号: 642791
• 分子式: C15H20ClN7O
• 平均质量: 349.8186
• 单一同位素质量: 349.14178598
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C15H20ClN7O/c1-21(2)13-9-5-6-23(14(24)12-10(16)7-17-20-12)8-11(9)18-15(19-13)22(3)4/h7H,5-6,8H2,1-4H3,(H,17,20)
• InChIKey: UGJOXPTXUWXFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4303037
• LogD (pH = 7.4): 1.9621185
• Log P: 1.9769716
• 摩尔折射率: 96.231 cm^3
• 极化性: 34.222084 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3