N-[2-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 432823
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(Cc2cnc(nc2)NCc2ccccc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-17(27)22-11-10-20-9-5-6-12-26(20)16-19-14-24-21(25-15-19)23-13-18-7-3-2-4-8-18/h2-4,7-8,14-15,20H,5-6,9-13,16H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: KHVDELRWKJPCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(benzylamino)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.566354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67090183
• LogD (pH = 7.4): 1.0992078
• Log P: 1.8591253
• 摩尔折射率: 110.0886 cm^3
• 极化性: 41.531673 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8