N-ethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 549293
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(NCC1)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-2-18-17-20-10-14(11-21-17)16(23)22-9-8-19-15(12-22)13-6-4-3-5-7-13/h3-7,10-11,15,19H,2,8-9,12H2,1H3,(H,18,20,21)
• InChIKey: CUSCYPNNHYBQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine
• 别名: N-ethyl-5-[(3-phenyl-1-piperazinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.319714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60194534
• LogD (pH = 7.4): 0.8880445
• Log P: 1.1044118
• 摩尔折射率: 91.5207 cm^3
• 极化性: 33.952217 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.01
• LOG S: -2.79
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4