4-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 534504
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C16H17F3N6O/c1-10-8-12(16(17,18)19)23-15(22-10)25-6-4-24(5-7-25)14(26)11-2-3-21-13(20)9-11/h2-3,8-9H,4-7H2,1H3,(H2,20,21)
• InChIKey: RKIVQIVJOQCQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyridin-2-amine
• 别名: 4-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5847121
• LogD (pH = 7.4): 1.7058871
• Log P: 1.7076818
• 摩尔折射率: 91.1389 cm^3
• 极化性: 32.005264 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.1
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3