N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 583203
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc2c1cccn2)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(C)nc2c1cccn2)C)C
• InChI: InChI=1S/C17H22N6/c1-6-23-12(4)15(11(3)22-23)10(2)19-17-14-8-7-9-18-16(14)20-13(5)21-17/h7-10H,6H2,1-5H3,(H,18,19,20,21)
• InChIKey: AWCPGRLRBXXBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.71974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4636056
• LogD (pH = 7.4): 2.465514
• Log P: 2.4655383
• 摩尔折射率: 105.7727 cm^3
• 极化性: 34.593033 Å^3
• 极化表面积: 68.52 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: 1.5
• LOG S: -4.28
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4