2-ethyl-6-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 556890
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(c2nc([nH]c(=O)c2)CC)CC1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-3-17-21-15(12-18(26)22-17)13-8-10-25(11-9-13)20(27)19-14-6-4-5-7-16(14)24(2)23-19/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,26)
• InChIKey: DFDOFXYMKMNNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-{1-[(1-methyl-1H-indazol-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.257368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4376997
• LogD (pH = 7.4): 1.4324778
• Log P: 1.4377806
• 摩尔折射率: 115.117 cm^3
• 极化性: 39.739536 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3