5-{1-[2-(1-ethylpiperidin-4-yl)ethyl]-1H-imidazol-2-yl}-2-methoxypyrimidine

• ChemBase编号: 840111
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)CCC1CCN(CC1)CC)c1cnc(nc1)OC
• Canonical SMILES: CCN1CCC(CC1)CCn1ccnc1c1cnc(nc1)OC
• InChI: InChI=1S/C17H25N5O/c1-3-21-8-4-14(5-9-21)6-10-22-11-7-18-16(22)15-12-19-17(23-2)20-13-15/h7,11-14H,3-6,8-10H2,1-2H3
• InChIKey: CQWSJNJBEWHLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1-ethylpiperidin-4-yl)ethyl]-1H-imidazol-2-yl}-2-methoxypyrimidine
• IUPAC传统名: 5-{1-[2-(1-ethylpiperidin-4-yl)ethyl]imidazol-2-yl}-2-methoxypyrimidine
• 别名: 5-{1-[2-(1-ethylpiperidin-4-yl)ethyl]-1H-imidazol-2-yl}-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8864982
• LogD (pH = 7.4): -0.2645021
• Log P: 1.9116563
• 摩尔折射率: 101.7803 cm^3
• 极化性: 35.44274 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.63
• LOG S: -1.88
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6