8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 819508
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N5O3/c1-27-15-5-2-4-13-14(12-16(25)22-17(13)15)18(26)23-8-10-24(11-9-23)19-20-6-3-7-21-19/h2-7,14H,8-12H2,1H3,(H,22,25)
• InChIKey: HPBGWKYCHDPUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 8-methoxy-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 8-methoxy-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.209497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71349746
• LogD (pH = 7.4): 0.7155839
• Log P: 0.71561706
• 摩尔折射率: 101.6635 cm^3
• 极化性: 37.50998 Å^3
• 极化表面积: 87.66 Å^2