N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-4-carboxamide

• ChemBase编号: 428559
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: C(=O)(NC1CC1)c1cc(c2c3c(CNCC3)ccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cccc2c1CCNC2)NC1CC1
• InChI: InChI=1S/C18H19N3O/c22-18(21-14-4-5-14)12-6-9-20-17(10-12)16-3-1-2-13-11-19-8-7-15(13)16/h1-3,6,9-10,14,19H,4-5,7-8,11H2,(H,21,22)
• InChIKey: NPLFSPGRMHFMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.54115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.225884
• LogD (pH = 7.4): -0.035532746
• Log P: 1.9267673
• 摩尔折射率: 86.4092 cm^3
• 极化性: 34.275486 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.25
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3