N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 313771
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-13-17(15-6-7-21-8-14(15)9-22-13)10-23-19(26)11-25-12-24-18-5-3-2-4-16(18)20(25)27/h2-5,9,12,21H,6-8,10-11H2,1H3,(H,23,26)
• InChIKey: ZDSNTVAUJPUSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.715155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9504447
• LogD (pH = 7.4): -1.4170839
• Log P: 0.079542816
• 摩尔折射率: 104.2044 cm^3
• 极化性: 38.418247 Å^3
• 极化表面积: 86.69 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -1.53
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4