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

• ChemBase编号: 577461
• 分子式: C18H19F3N4
• 平均质量: 348.3654696
• 单一同位素质量: 348.15618129
• SMILES: c1(N2Cc3c(c(C(F)(F)F)ccc3)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cccc3C(F)(F)F)c2c(n1)CNCC2
• InChI: InChI=1S/C18H19F3N4/c1-11-23-16-9-22-7-5-14(16)17(24-11)25-8-6-13-12(10-25)3-2-4-15(13)18(19,20)21/h2-4,22H,5-10H2,1H3
• InChIKey: KXZZWPHMBLODHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-4-[5-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4009962
• LogD (pH = 7.4): 3.1369298
• Log P: 3.734577
• 摩尔折射率: 92.0201 cm^3
• 极化性: 33.019375 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.47
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1