N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 653202
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-13(2)17-19-4-5-24(17)14(3)18(25)20-11-15-10-16(22-12-21-15)23-6-8-26-9-7-23/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,25)
• InChIKey: RGIYKLLWMMLJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.221914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29927427
• LogD (pH = 7.4): 1.1420057
• Log P: 1.2749553
• 摩尔折射率: 99.4203 cm^3
• 极化性: 37.459656 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6