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

• ChemBase编号: 703633
• 分子式: C16H16F3N5
• 平均质量: 335.3269496
• 单一同位素质量: 335.1357802
• SMILES: n1c([nH]c2c1c(ccc2)C)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1cccc2c1nc([nH]2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3N5/c1-10-3-2-4-12-14(10)24-13(23-12)9-21-15-20-8-6-11(22-15)5-7-16(17,18)19/h2-4,6,8H,5,7,9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: PHZLMMOPHBNTPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.977808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0206692
• LogD (pH = 7.4): 3.261141
• Log P: 3.265255
• 摩尔折射率: 85.3561 cm^3
• 极化性: 31.818867 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.1
• LOG S: -4.29
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5