2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 840928
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O2/c1-11-5-3-7-15-16(11)23-17(22-15)13-6-4-8-24(10-13)19(26)14-9-20-12(2)21-18(14)25/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: LCIQKIXYVFBCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72507197
• LogD (pH = 7.4): 1.0508163
• Log P: 1.0669225
• 摩尔折射率: 97.0742 cm^3
• 极化性: 38.108 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2