4-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 439199
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)COC)C(=O)N1CCOCC1
• Canonical SMILES: COCC1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-4-3-6-24-17(13-22-7-5-16(12-22)14-26-2)18(21-19(15)24)20(25)23-8-10-27-11-9-23/h3-4,6,16H,5,7-14H2,1-2H3
• InChIKey: LPGIRULKBFGIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0707114
• LogD (pH = 7.4): -0.2969893
• Log P: 0.6184859
• 摩尔折射率: 105.5658 cm^3
• 极化性: 39.61575 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.32
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4