2-(furan-2-yl)-5-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 387659
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)CC1CCN(CC1)C(C)C)c1cnc(nc1)c1occc1
• Canonical SMILES: CC(N1CCC(CC1)Cn1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)24-8-5-16(6-9-24)14-25-10-7-21-20(25)17-12-22-19(23-13-17)18-4-3-11-26-18/h3-4,7,10-13,15-16H,5-6,8-9,14H2,1-2H3
• InChIKey: POWHNYLQCRBAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[(1-isopropylpiperidin-4-yl)methyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[(1-isopropylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1091194
• LogD (pH = 7.4): 0.34777838
• Log P: 2.8073878
• 摩尔折射率: 122.9139 cm^3
• 极化性: 40.08374 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.58
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5