1-cyclopentyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 853830
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-18-14-24(10-11-25(18)17-8-4-5-9-17)19(27)15-12-21-20(22-13-15)23-16-6-2-1-3-7-16/h1-3,6-7,12-13,17H,4-5,8-11,14H2,(H,21,22,23)
• InChIKey: BFWAJIWJIUDXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.805116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7680042
• LogD (pH = 7.4): 1.7680078
• Log P: 1.7680094
• 摩尔折射率: 102.1707 cm^3
• 极化性: 38.44715 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4