N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 697361
• 分子式: C18H21F3N4
• 平均质量: 350.3813496
• 单一同位素质量: 350.17183135
• SMILES: N1(C(Cc2c(C1)cccc2)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4/c1-25-12-14-5-3-2-4-13(14)10-16(25)11-23-17-22-9-7-15(24-17)6-8-18(19,20)21/h2-5,7,9,16H,6,8,10-12H2,1H3,(H,22,23,24)
• InChIKey: AXDZYSMPEGPDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.238011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8080136
• LogD (pH = 7.4): 2.5830667
• Log P: 3.510709
• 摩尔折射率: 93.0763 cm^3
• 极化性: 33.821526 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5