N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 830084
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c1(NC(C2CC2)c2nccc(c2)C)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4/c1-11-5-8-21-14(10-11)15(12-2-3-12)24-16-22-9-6-13(23-16)4-7-17(18,19)20/h5-6,8-10,12,15H,2-4,7H2,1H3,(H,22,23,24)
• InChIKey: LSKSVSOYZLJKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.567428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7443626
• LogD (pH = 7.4): 3.761936
• Log P: 3.7621634
• 摩尔折射率: 86.1268 cm^3
• 极化性: 31.451765 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.67
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6