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

• ChemBase编号: 723504
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-22-13-15(14-23-19)18(25)24-12-6-4-8-17(24)10-9-16-7-3-5-11-21-16/h3,5,7,11,13-14,17H,2,4,6,8-10,12H2,1H3,(H,20,22,23)
• InChIKey: QPMMPIFOICHGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.319209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8327434
• LogD (pH = 7.4): 1.8795466
• Log P: 1.8801798
• 摩尔折射率: 99.6826 cm^3
• 极化性: 37.054974 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.22
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6