5-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 629543
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C17H21ClN6O/c1-2-19-17-21-10-14(11-22-17)16(25)24-7-5-23(6-8-24)12-13-3-4-15(18)20-9-13/h3-4,9-11H,2,5-8,12H2,1H3,(H,19,21,22)
• InChIKey: CPNIASCWUXMCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N-ethylpyrimidin-2-amine
• 别名: 5-({4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}carbonyl)-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8120314
• LogD (pH = 7.4): 1.0306045
• Log P: 1.0342422
• 摩尔折射率: 100.8544 cm^3
• 极化性: 36.85933 Å^3
• 极化表面积: 74.25 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: 1
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5