4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 529624
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)10-14-11-15(22-19(27)21-14)18(26)24-7-4-13(5-8-24)16(25)17-20-6-9-23(17)3/h6,9,11-13,16,25H,4-5,7-8,10H2,1-3H3,(H,21,22,27)
• InChIKey: ZSYIUYZDOUUIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19639777
• LogD (pH = 7.4): 0.54901814
• Log P: 0.5593174
• 摩尔折射率: 102.5372 cm^3
• 极化性: 38.633385 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5