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

• ChemBase编号: 708725
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)25-22-23-13-20(14-24-22)21(27)26-12-6-8-18(15-26)10-11-19-9-5-4-7-17(19)3/h4-5,7,9,13-14,16,18H,6,8,10-12,15H2,1-3H3,(H,23,24,25)
• InChIKey: SYJJOLDYUSIOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0242953
• LogD (pH = 7.4): 4.0243754
• Log P: 4.024377
• 摩尔折射率: 111.8531 cm^3
• 极化性: 41.48408 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: 3.25
• LOG S: -4.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6