2-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 617818
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: c1(nn(c(c1)C)CCNc1nc(nc2c1CCNC2)C)C(F)(F)F
• Canonical SMILES: Cc1nc(NCCn2nc(cc2C)C(F)(F)F)c2c(n1)CNCC2
• InChI: InChI=1S/C15H19F3N6/c1-9-7-13(15(16,17)18)23-24(9)6-5-20-14-11-3-4-19-8-12(11)21-10(2)22-14/h7,19H,3-6,8H2,1-2H3,(H,20,21,22)
• InChIKey: GBGTWXOEHYKFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.48496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3287358
• LogD (pH = 7.4): 1.4087043
• Log P: 2.0121498
• 摩尔折射率: 97.6332 cm^3
• 极化性: 30.617922 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.87
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4