5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 332539
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H26N6O/c1-5-23-11-8-19-16(23)14-6-9-24(10-7-14)17(25)15-12-20-18(22(3)4)21-13(15)2/h8,11-12,14H,5-7,9-10H2,1-4H3
• InChIKey: WHKCQJOGBSGZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43723214
• LogD (pH = 7.4): 1.0898957
• Log P: 1.1207088
• 摩尔折射率: 99.3972 cm^3
• 极化性: 36.4649 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4