6-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 704673
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(C(=O)N2CC(c3nc([nH]c(=O)c3)C)CCC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)C(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-11-21-16(9-17(25)22-11)13-5-3-7-24(10-13)19(26)14-8-12-4-2-6-15(12)23-18(14)20/h8-9,13H,2-7,10H2,1H3,(H,21,22,25)
• InChIKey: BJBARQRBMAAKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.036191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4342383
• LogD (pH = 7.4): 1.4255844
• Log P: 1.4343641
• 摩尔折射率: 101.6988 cm^3
• 极化性: 37.553806 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2