methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 765931
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N5O3/c1-10-18-13(6-14(22)19-10)11-4-3-5-21(8-11)9-12-7-17-20-15(12)16(23)24-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,17,20)(H,18,19,22)
• InChIKey: CBVAKYCVJOKLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32181153
• LogD (pH = 7.4): 1.6245823
• Log P: 1.7480634
• 摩尔折射率: 89.7582 cm^3
• 极化性: 33.56731 Å^3
• 极化表面积: 104.23 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: 7
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.12
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5