N-ethyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 706182
• 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)C(c2cnccc2)CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-2-19-17-20-11-14(12-21-17)16(23)22-9-4-3-7-15(22)13-6-5-8-18-10-13/h5-6,8,10-12,15H,2-4,7,9H2,1H3,(H,19,20,21)
• InChIKey: QOFUKJMDPBQLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.315188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2043605
• LogD (pH = 7.4): 1.2720798
• Log P: 1.2730339
• 摩尔折射率: 90.7504 cm^3
• 极化性: 33.372925 Å^3
• 极化表面积: 71.01 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: 1.78
• LOG S: -1.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4