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

• ChemBase编号: 318828
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-4-5-8-17-20(27)24(3)10-11-25(17)19(26)16-13-22-18(23-14(16)2)15-7-6-9-21-12-15/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3
• InChIKey: DACJYNVCNSMMLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.08891
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4936593
• LogD (pH = 7.4): 1.5018616
• Log P: 1.5019674
• 摩尔折射率: 113.3909 cm^3
• 极化性: 39.57954 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: 0.94
• LOG S: -2.68
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5