4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 653003
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H19N5O2/c25-17-12-15(14-4-1-2-5-16(14)23-17)18(26)24-10-6-13(7-11-24)22-19-20-8-3-9-21-19/h1-5,8-9,12-13H,6-7,10-11H2,(H,23,25)(H,20,21,22)
• InChIKey: YBCCXKAWWUPRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.369921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7633316
• LogD (pH = 7.4): 0.7665339
• Log P: 0.76657534
• 摩尔折射率: 101.2191 cm^3
• 极化性: 36.63042 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3