7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 498515
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H22N6O/c1-5-12-10(2)14(20-19-12)16(23)22-7-6-11-13(8-22)17-9-18-15(11)21(3)4/h9H,5-8H2,1-4H3,(H,19,20)
• InChIKey: GWRXCYDMJNWGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.683831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4446211
• LogD (pH = 7.4): 1.465283
• Log P: 1.4655753
• 摩尔折射率: 91.5607 cm^3
• 极化性: 32.783714 Å^3
• 极化表面积: 78.01 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: 0.04
• LOG S: -2.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3