6-chloro-N,N-dimethyl-3-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 325613
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: c1(nc2n(c1CNCCN1c3c(CCC1)cccc3)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCN1CCCc3c1cccc3)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H26ClN5O/c1-26(2)22(29)21-19(28-15-17(23)9-10-20(28)25-21)14-24-11-13-27-12-5-7-16-6-3-4-8-18(16)27/h3-4,6,8-10,15,24H,5,7,11-14H2,1-2H3
• InChIKey: NIOFLNMPCBOPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2641059
• LogD (pH = 7.4): 1.9844234
• Log P: 2.9200087
• 摩尔折射率: 118.7947 cm^3
• 极化性: 44.186996 Å^3
• 极化表面积: 52.88 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.22
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6