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

• ChemBase编号: 736576
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-3-4-10-17-19(27)24(2)11-12-25(17)18(26)15-13-21-20(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,3-4,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: JXNASYASPQXNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 4-[(2-anilino-5-pyrimidinyl)carbonyl]-3-butyl-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.802534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3937263
• LogD (pH = 7.4): 2.3937297
• Log P: 2.3937316
• 摩尔折射率: 103.9774 cm^3
• 极化性: 39.169724 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6