5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 537625
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N6O2/c1-14-6-7-19(29-14)18-8-9-22-21(25-18)27-15(2)17(12-24-27)20(28)23-11-16-5-4-10-26(3)13-16/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H,23,28)
• InChIKey: UIZPPZGHGQXQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2180241
• LogD (pH = 7.4): 0.43264407
• Log P: 1.9100649
• 摩尔折射率: 112.6299 cm^3
• 极化性: 42.83893 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.18
• LOG S: -4.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5