4-methyl-2-phenyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 468227
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5/c1-14-12-18(22-19(21-14)15-6-3-2-4-7-15)24-11-5-8-16(13-24)17-9-10-20-23-17/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,20,23)
• InChIKey: GAXLZGLVNANLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-phenyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4-methyl-2-phenyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.35687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0846605
• LogD (pH = 7.4): 3.8175142
• Log P: 3.8430755
• 摩尔折射率: 107.7957 cm^3
• 极化性: 36.524746 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3