4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine

• ChemBase编号: 584568
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(nc(ncc1CC)C)N1CCN(CCn2c(ccc2C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CCn1c(C)ccc1C)C
• InChI: InChI=1S/C19H29N5/c1-5-18-14-20-17(4)21-19(18)23-11-8-22(9-12-23)10-13-24-15(2)6-7-16(24)3/h6-7,14H,5,8-13H2,1-4H3
• InChIKey: YKAGKIQIDCIFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• 别名: 4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61899185
• LogD (pH = 7.4): 2.7817178
• Log P: 3.4981556
• 摩尔折射率: 101.825 cm^3
• 极化性: 37.644173 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5