4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine

• ChemBase编号: 733001
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n2c(n1)cccc2)CN1CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(20-9-11-23-12-10-20)16-14(13-19-6-3-4-7-19)21-8-2-1-5-15(21)18-16/h1-2,5,8H,3-4,6-7,9-13H2
• InChIKey: KWNPEMMUUYSVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• IUPAC传统名: 4-[3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9363557
• LogD (pH = 7.4): -0.17690752
• Log P: 0.4920871
• 摩尔折射率: 89.4719 cm^3
• 极化性: 33.46908 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3