N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 560493
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(C(=O)NCCCc2ncccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O/c24-19(22-12-6-9-17-8-1-2-11-21-17)18(23-13-3-4-14-23)16-7-5-10-20-15-16/h1-2,5,7-8,10-11,15,18H,3-4,6,9,12-14H2,(H,22,24)
• InChIKey: SPPOIQDVLQIJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-(3-pyridinyl)-N-[3-(2-pyridinyl)propyl]-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.074554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52162063
• LogD (pH = 7.4): 1.0692776
• Log P: 1.3233871
• 摩尔折射率: 93.9215 cm^3
• 极化性: 36.702095 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7