7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 698886
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-6-13-10(2)15(21-20-13)17(24)23-8-7-12-14(9-23)18-11(3)19-16(12)22(4)5/h6-9H2,1-5H3,(H,20,21)
• InChIKey: KDCMYSGELBDHKO-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,2-trimethyl-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,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.68383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8871821
• LogD (pH = 7.4): 2.0783582
• Log P: 2.0814593
• 摩尔折射率: 96.1851 cm^3
• 极化性: 34.544632 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: 0.32
• LOG S: -3.18
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3