N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 344333
• 分子式: C14H19F3N6
• 平均质量: 328.3360696
• 单一同位素质量: 328.1623293
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H19F3N6/c1-10(2)23-9-19-21-12(23)8-22(3)13-18-7-5-11(20-13)4-6-14(15,16)17/h5,7,9-10H,4,6,8H2,1-3H3
• InChIKey: CSCDWYKVXMHGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.009591
• LogD (pH = 7.4): 2.018859
• Log P: 2.0189786
• 摩尔折射率: 82.8743 cm^3
• 极化性: 29.150494 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6