N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 705841
• 分子式: C16H13F3N6
• 平均质量: 346.3098296
• 单一同位素质量: 346.11537911
• SMILES: C(c1nc(nc(c1)C)CNc1nc(c2cnccc2)ccn1)(F)(F)F
• Canonical SMILES: Cc1nc(CNc2nccc(n2)c2cccnc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N6/c1-10-7-13(16(17,18)19)25-14(23-10)9-22-15-21-6-4-12(24-15)11-3-2-5-20-8-11/h2-8H,9H2,1H3,(H,21,22,24)
• InChIKey: XQQXXPKLKXQSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.354275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6993103
• LogD (pH = 7.4): 2.7251165
• Log P: 2.7254555
• 摩尔折射率: 86.4502 cm^3
• 极化性: 32.179325 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5