2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 721363
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: N1(C(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: Cc1nc(CNC(=O)C2Cc3ccccc3CN2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-11-7-15(18(19,20)21)24-16(23-11)9-22-17(26)14-8-12-5-3-4-6-13(12)10-25(14)2/h3-7,14H,8-10H2,1-2H3,(H,22,26)
• InChIKey: UTIYGPAKDRSPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.254228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6017008
• LogD (pH = 7.4): 2.735085
• Log P: 2.8115447
• 摩尔折射率: 91.4399 cm^3
• 极化性: 34.018776 Å^3
• 极化表面积: 58.12 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: 2.09
• LOG S: -3.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4