4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 540010
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H27N5/c1-14(2)19-20-6-5-17(22-19)13-23-7-9-24(10-8-23)18-11-15(3)21-16(4)12-18/h5-6,11-12,14H,7-10,13H2,1-4H3
• InChIKey: QCACVCGWPBAFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-isopropylpyrimidine
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07736681
• LogD (pH = 7.4): 1.1338792
• Log P: 2.8227403
• 摩尔折射率: 98.1433 cm^3
• 极化性: 37.355495 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4