N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 539707
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-3-6-16-12-24(13-18(16)23-14(2)25)11-15-9-21-19(22-10-15)17-7-4-5-8-20-17/h4-5,7-10,16,18H,3,6,11-13H2,1-2H3,(H,23,25)/t16-,18-/m1/s1
• InChIKey: POQBBQMIUCSERN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-propyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.449207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6301804
• LogD (pH = 7.4): 1.1444527
• Log P: 1.843988
• 摩尔折射率: 107.7258 cm^3
• 极化性: 38.347927 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6