5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 613960
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-13-10-16(11-14(2)21-13)24-6-8-25(9-7-24)18(26)17-12-20-19(23(4)5)22-15(17)3/h10-12H,6-9H2,1-5H3
• InChIKey: JSKRRUHMXIFLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8631367
• LogD (pH = 7.4): -0.5628494
• Log P: 1.0492356
• 摩尔折射率: 104.1349 cm^3
• 极化性: 37.969505 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3