N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 833531
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-7-8-14-9-22(10-15(14)19-13(4)23)16-11(2)12(3)18-17(20-16)21(5)6/h14-15H,7-10H2,1-6H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: FWCFAGZVZWBRFT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.631521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8703208
• LogD (pH = 7.4): 2.1968322
• Log P: 2.522384
• 摩尔折射率: 95.0503 cm^3
• 极化性: 35.08199 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5