3-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 787726
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCCC(C1)CCC(=O)N)N
• InChI: InChI=1S/C17H29N5O/c1-3-4-7-14-12(2)20-17(19)21-16(14)22-10-5-6-13(11-22)8-9-15(18)23/h13H,3-11H2,1-2H3,(H2,18,23)(H2,19,20,21)
• InChIKey: YOSUWNCDKOBXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.782535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79216486
• LogD (pH = 7.4): 2.0638125
• Log P: 2.5578864
• 摩尔折射率: 94.8497 cm^3
• 极化性: 35.081917 Å^3
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 7