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

• ChemBase编号: 762173
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(n(nc(c1)C)CC(CNc1nc(nc2c1CCNC2)C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C17H23F3N6/c1-10(9-26-15(17(18,19)20)6-11(2)25-26)7-22-16-13-4-5-21-8-14(13)23-12(3)24-16/h6,10,21H,4-5,7-9H2,1-3H3,(H,22,23,24)
• InChIKey: IAEUQVNTUONFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24235904
• LogD (pH = 7.4): 1.4956931
• Log P: 2.099445
• 摩尔折射率: 106.6063 cm^3
• 极化性: 34.246563 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.65
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5