3-butyl-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 644879
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-3-4-7-16-19(26)23(2)9-10-24(16)18(25)15-12-21-17(22-13-15)14-6-5-8-20-11-14/h5-6,8,11-13,16H,3-4,7,9-10H2,1-2H3
• InChIKey: WQJFZWGOXFNKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088915
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2929268
• LogD (pH = 7.4): 1.3011336
• Log P: 1.3012396
• 摩尔折射率: 108.7994 cm^3
• 极化性: 37.817524 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5