4-methyl-2-(4-methylpiperazin-1-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidine

• ChemBase编号: 438673
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-17-20(16-23-22(24-17)27-14-12-25(2)13-15-27)21(28)26-10-8-19(9-11-26)18-6-4-3-5-7-18/h3-8,16H,9-15H2,1-2H3
• InChIKey: LQCNBPKBMIMKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidine
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6040789
• LogD (pH = 7.4): 2.0736997
• Log P: 2.273298
• 摩尔折射率: 114.0919 cm^3
• 极化性: 42.1882 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3