2-methyl-N-{1-[1-(pyrimidin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}propanamide

• ChemBase编号: 372092
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C1(=CCCN(C1)Cc1ncccn1)C(NC(=O)C(C)C)CC
• Canonical SMILES: CCC(C1=CCCN(C1)Cc1ncccn1)NC(=O)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-4-15(20-17(22)13(2)3)14-7-5-10-21(11-14)12-16-18-8-6-9-19-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,20,22)
• InChIKey: XEIUCZGNDLKUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[1-(pyrimidin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}propanamide
• IUPAC传统名: 2-methyl-N-{1-[1-(pyrimidin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]propyl}propanamide
• 别名: 2-methyl-N-{1-[1-(pyrimidin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.3230095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3298309
• LogD (pH = 7.4): 1.9059708
• Log P: 1.9215866
• 摩尔折射率: 89.1825 cm^3
• 极化性: 34.24179 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6