6-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 791682
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1(c(CN2CCC(c3cc(=O)[nH]cn3)CC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H20ClN5O/c20-15-3-4-18(21-11-15)25-7-1-2-16(25)12-24-8-5-14(6-9-24)17-10-19(26)23-13-22-17/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,22,23,26)
• InChIKey: ZVGJJXXTJQRSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.496136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62518716
• LogD (pH = 7.4): 1.0918937
• Log P: 2.0858436
• 摩尔折射率: 113.4027 cm^3
• 极化性: 38.79321 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4