N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 724613
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(N1CCN(Cc2cscc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H21N5OS/c1-2-17-16-18-9-14(10-19-16)15(22)21-6-4-20(5-7-21)11-13-3-8-23-12-13/h3,8-10,12H,2,4-7,11H2,1H3,(H,17,18,19)
• InChIKey: JDJPEKBDEVNJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23408896
• LogD (pH = 7.4): 1.164275
• Log P: 1.2081347
• 摩尔折射率: 94.251 cm^3
• 极化性: 34.467697 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5