[2-(diethylamino)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 450036
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc2n(c1CNCCN(CC)CC)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCN(CCNCc1c(nc2n1cccc2)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C19H29N5O/c1-3-22(4-2)14-10-20-15-16-18(19(25)23-11-7-8-12-23)21-17-9-5-6-13-24(16)17/h5-6,9,13,20H,3-4,7-8,10-12,14-15H2,1-2H3
• InChIKey: OUCNTUPFPMVBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(diethylamino)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: N,N-diethyl-N'-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2941496
• LogD (pH = 7.4): -0.78294796
• Log P: 1.0598
• 摩尔折射率: 102.619 cm^3
• 极化性: 38.70476 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.22
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5