5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 332989
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2nc(N3CCC(CC3)c3ccncc3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N6/c1-14-13-21-19(23-18(14)17-5-10-22-24(17)2)25-11-6-16(7-12-25)15-3-8-20-9-4-15/h3-5,8-10,13,16H,6-7,11-12H2,1-2H3
• InChIKey: OIXWVKNRGBJAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-pyridin-4-ylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4938445
• LogD (pH = 7.4): 2.7786813
• Log P: 2.7844403
• 摩尔折射率: 110.3119 cm^3
• 极化性: 38.06526 Å^3
• 极化表面积: 59.73 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: 2.52
• LOG S: -2.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3