4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 693855
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1cccnc1OC
• InChI: InChI=1S/C19H27N5O/c1-4-6-17-13-18(22-15(2)21-17)24-11-9-23(10-12-24)14-16-7-5-8-20-19(16)25-3/h5,7-8,13H,4,6,9-12,14H2,1-3H3
• InChIKey: JYDMEIJJKPNGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.082045
• LogD (pH = 7.4): 3.2481437
• Log P: 3.4031456
• 摩尔折射率: 101.1907 cm^3
• 极化性: 38.103733 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.23
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6