2-(methylamino)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyridine-4-carboxamide

• ChemBase编号: 747853
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-20-18-14-16(9-11-21-18)19(24)22-10-5-13-23-12-4-7-15-6-2-3-8-17(15)23/h2-3,6,8-9,11,14H,4-5,7,10,12-13H2,1H3,(H,20,21)(H,22,24)
• InChIKey: ISWFRJISQKQDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.338956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9625269
• LogD (pH = 7.4): 2.3447237
• Log P: 2.3513072
• 摩尔折射率: 99.6771 cm^3
• 极化性: 36.220894 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.22
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6