N-[2-(2-ethylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 345065
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: N1(C(=O)c2cnc(nc2)CC)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-2-20-24-12-17(13-25-20)22(29)27-10-8-15-6-7-18(11-16(15)14-27)26-21(28)19-5-3-4-9-23-19/h3-7,9,11-13H,2,8,10,14H2,1H3,(H,26,28)
• InChIKey: PGGRLTZWIYWRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2-ethylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(2-ethylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4233391
• LogD (pH = 7.4): 2.423353
• Log P: 2.4233553
• 摩尔折射率: 111.7722 cm^3
• 极化性: 41.087105 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 0.45
• LOG S: -2.41
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4