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

• ChemBase编号: 843219
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H32N6O/c1-15-6-4-5-7-26(15)17-13-25(14-17)19(27)18-12-21-20(22-16(18)2)24-10-8-23(3)9-11-24/h12,15,17H,4-11,13-14H2,1-3H3
• InChIKey: OHHXECWVQXAUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(4-methyl-1-piperazinyl)-5-{[3-(2-methyl-1-piperidinyl)-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): -2.5690346
• LogD (pH = 7.4): 0.6067481
• Log P: 1.2868754
• 摩尔折射率: 108.8914 cm^3
• 极化性: 40.930138 Å^3
• 极化表面积: 55.81 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: 1.52
• LOG S: -3.21
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3