N-(pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 325908
• 分子式: C13H13F3N4
• 平均质量: 282.2643296
• 单一同位素质量: 282.1092311
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cnccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cccnc1)(F)F
• InChI: InChI=1S/C13H13F3N4/c14-13(15,16)5-3-11-4-7-18-12(20-11)19-9-10-2-1-6-17-8-10/h1-2,4,6-8H,3,5,9H2,(H,18,19,20)
• InChIKey: XGTASAOXQPZJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 极化性: 24.959942 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.704296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.087975
• LogD (pH = 7.4): 2.1735406
• Log P: 2.1747365
• 摩尔折射率: 69.9205 cm^3

Provided by Chembridge

• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.27