N-ethyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 791811
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-3-22-21-23-13-19(14-24-21)20(26)25-12-6-8-17(15-25)10-11-18-9-5-4-7-16(18)2/h4-5,7,9,13-14,17H,3,6,8,10-12,15H2,1-2H3,(H,22,23,24)
• InChIKey: PETXRBQWZXXTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6077142
• LogD (pH = 7.4): 3.6078005
• Log P: 3.6078017
• 摩尔折射率: 107.4343 cm^3
• 极化性: 39.641426 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6