N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 314068
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H19N5O4/c26-17-11-25(20(29)23-17)12-18(27)24-8-6-13-4-5-15(9-14(13)10-24)22-19(28)16-3-1-2-7-21-16/h1-5,7,9H,6,8,10-12H2,(H,22,28)(H,23,26,29)
• InChIKey: UIYRWFQZBOEDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.617364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08376409
• LogD (pH = 7.4): -0.08632207
• Log P: -0.08372725
• 摩尔折射率: 104.5698 cm^3
• 极化性: 39.015343 Å^3
• 极化表面积: 111.71 Å^2