N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 681216
• 分子式: C14H17F3N6
• 平均质量: 326.3201896
• 单一同位素质量: 326.14667923
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N6/c1-18-12-20-7-10(8-21-12)9-23(2)13-19-6-4-11(22-13)3-5-14(15,16)17/h4,6-8H,3,5,9H2,1-2H3,(H,18,20,21)
• InChIKey: AGLYQTLVYPGVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.19
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.88

JChem

• 摩尔折射率: 83.1163 cm^3
• 极化性: 28.944721 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.555767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.244149
• LogD (pH = 7.4): 2.2555811
• Log P: 2.2557285