4-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 375106
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)n2c(nc1C)nccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-14-16(23-8-4-6-19-18(23)20-14)17(24)22-7-3-2-5-15(22)13-21-9-11-25-12-10-21/h4,6,8,15H,2-3,5,7,9-13H2,1H3
• InChIKey: LTEYEACHUZDVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine
• 别名: 2-methyl-3-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2925035
• LogD (pH = 7.4): -0.20119023
• Log P: -0.1330641
• 摩尔折射率: 97.0362 cm^3
• 极化性: 36.211117 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3