6-ethyl-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 423080
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(cc(n1)CC)NCc1nc2n(c1)cccc2)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2nc3n(c2)cccc3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O/c1-2-14-11-16(22-18(21-14)23-7-9-25-10-8-23)19-12-15-13-24-6-4-3-5-17(24)20-15/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,21,22)
• InChIKey: ZXUZIGMUXWWAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.162252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07331632
• LogD (pH = 7.4): 1.7494739
• Log P: 2.109455
• 摩尔折射率: 99.8659 cm^3
• 极化性: 36.144485 Å^3
• 极化表面积: 67.58 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.89
• 极化表面积: 67.58 Å^2
• 可自由旋转的化学键: 5