4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-6-methyl-2-propylpyrimidine

• ChemBase编号: 696020
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H29N5/c1-4-6-19-22-16(3)13-20(23-19)25-11-9-24(10-12-25)15-18-8-7-17(5-2)14-21-18/h7-8,13-14H,4-6,9-12,15H2,1-3H3
• InChIKey: QQKRDFSIYCSBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-6-methyl-2-propylpyrimidine
• 别名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-6-methyl-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0132232
• LogD (pH = 7.4): 3.9286957
• Log P: 4.052011
• 摩尔折射率: 103.534 cm^3
• 极化性: 39.197166 Å^3
• 极化表面积: 45.15 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: 3.19
• LOG S: -2.09
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6