N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 849799
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc2c1CCNC2)C)C
• Canonical SMILES: Cc1nc(NC(Cn2nc(cc2C)C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C16H24N6/c1-10-7-12(3)22(21-10)9-11(2)18-16-14-5-6-17-8-15(14)19-13(4)20-16/h7,11,17H,5-6,8-9H2,1-4H3,(H,18,19,20)
• InChIKey: JQPFEFQOIJGIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9850188
• LogD (pH = 7.4): 0.7552071
• Log P: 1.3579352
• 摩尔折射率: 101.0418 cm^3
• 极化性: 33.051464 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.23
• LOG S: -1.43
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4