dimethyl(3-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 742386
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n(ccn1)CCCN(C)C)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: CN(CCCn1ccnc1c1cnc(nc1)c1ccccc1C)C
• InChI: InChI=1S/C19H23N5/c1-15-7-4-5-8-17(15)18-21-13-16(14-22-18)19-20-9-12-24(19)11-6-10-23(2)3/h4-5,7-9,12-14H,6,10-11H2,1-3H3
• InChIKey: UMHDPOOXGMOJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8209366
• LogD (pH = 7.4): 0.846245
• Log P: 3.1027956
• 摩尔折射率: 119.0122 cm^3
• 极化性: 38.37157 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6