2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 383770
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H23N5O3/c1-13-4-5-16(27-13)15(23-8-10-26-11-9-23)12-21-18(25)17-14(2)22-19-20-6-3-7-24(17)19/h3-7,15H,8-12H2,1-2H3,(H,21,25)
• InChIKey: SGIYEXBHNATBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.781848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5682108
• LogD (pH = 7.4): -0.22941996
• Log P: -0.22282521
• 摩尔折射率: 102.1507 cm^3
• 极化性: 37.818356 Å^3
• 极化表面积: 84.9 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: 1
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5