4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 612547
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)CC(C1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-14-16(11-21-19(22-14)24-9-7-23(2)8-10-24)18(26)25-12-15(13-25)17-5-3-4-6-20-17/h3-6,11,15H,7-10,12-13H2,1-2H3
• InChIKey: WPADFYZZHNSYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(4-methyl-1-piperazinyl)-5-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.98328984
• LogD (pH = 7.4): 0.51900905
• Log P: 0.71912503
• 摩尔折射率: 101.3311 cm^3
• 极化性: 37.7801 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.96
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3