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

• ChemBase编号: 664200
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)N(C)C)N(C)C)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-7-13-11(2)15(22-21-13)17(26)25-9-8-12-14(10-25)19-18(24(5)6)20-16(12)23(3)4/h7-10H2,1-6H3,(H,21,22)
• InChIKey: ZBYVABHXVXFMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(3-ethyl-4-methyl-1H-pyrazol-5-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: 11.683828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7056335
• LogD (pH = 7.4): 2.2384143
• Log P: 2.2524052
• 摩尔折射率: 105.9353 cm^3
• 极化性: 37.60649 Å^3
• 极化表面积: 81.25 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: 1.44
• LOG S: -3.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4