5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 509678
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(ncc(CN2CCN(CC3CC3)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H26N4/c1-16-4-2-3-5-19(16)20-21-12-18(13-22-20)15-24-10-8-23(9-11-24)14-17-6-7-17/h2-5,12-13,17H,6-11,14-15H2,1H3
• InChIKey: VTJZKISTSQLBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• 别名: 5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4090877
• LogD (pH = 7.4): 2.1726253
• Log P: 3.4106512
• 摩尔折射率: 109.7094 cm^3
• 极化性: 38.79653 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5