5-ethyl-2-methyl-4-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 756195
• 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(Cc2cn(cc2)C(C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccn(c1)C(C)C)C
• InChI: InChI=1S/C19H29N5/c1-5-18-12-20-16(4)21-19(18)23-10-8-22(9-11-23)13-17-6-7-24(14-17)15(2)3/h6-7,12,14-15H,5,8-11,13H2,1-4H3
• InChIKey: KVMIBNVWPLIMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-4-{4-[(1-isopropylpyrrol-3-yl)methyl]piperazin-1-yl}-2-methylpyrimidine
• 别名: 5-ethyl-4-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5766284
• LogD (pH = 7.4): 3.561042
• Log P: 3.8764977
• 摩尔折射率: 101.2166 cm^3
• 极化性: 37.797997 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: 3.04
• LOG S: -3.17
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5