N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 537241
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c3c(cnc2C)CNCC3)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N5O2/c1-13-18(17-5-6-21-10-15(17)11-23-13)12-24-19(26)14-3-2-4-16(9-14)25-8-7-22-20(25)27/h2-4,9,11,21H,5-8,10,12H2,1H3,(H,22,27)(H,24,26)
• InChIKey: FDXWICQJGAAXCT-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]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.885344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9244907
• LogD (pH = 7.4): -1.3922483
• Log P: 0.1043524
• 摩尔折射率: 103.2212 cm^3
• 极化性: 38.832294 Å^3
• 极化表面积: 86.36 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: 3
• Log P: -0.53
• LOG S: -1.42
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4