N-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}acetamide

• ChemBase编号: 739267
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(N2CCC(NC(=O)C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C13H21N5O/c1-3-14-12-4-7-15-13(17-12)18-8-5-11(6-9-18)16-10(2)19/h4,7,11H,3,5-6,8-9H2,1-2H3,(H,16,19)(H,14,15,17)
• InChIKey: JPEQTMGHVPOPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}acetamide
• 别名: N-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.237718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9277678
• LogD (pH = 7.4): 0.1385049
• Log P: 0.29063335
• 摩尔折射率: 77.1784 cm^3
• 极化性: 27.88407 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.74
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4