7-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 432442
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H21N5O3/c26-19-14(8-13-9-17-18(28-12-27-17)10-16(13)24-19)11-25-6-2-15(3-7-25)23-20-21-4-1-5-22-20/h1,4-5,8-10,15H,2-3,6-7,11-12H2,(H,24,26)(H,21,22,23)
• InChIKey: PZHGLLXQGJIOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.559318
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3153371
• LogD (pH = 7.4): 0.44098392
• Log P: 1.0818379
• 摩尔折射率: 107.2298 cm^3
• 极化性: 39.427166 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4