4-{[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 533696
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCCC1)CCNc1cc(C(=O)NCc2ncccc2)ncc1
• Canonical SMILES: O=C(N1CCCC1)CCNc1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(24-11-3-4-12-24)7-10-21-15-6-9-22-17(13-15)19(26)23-14-16-5-1-2-8-20-16/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,21,22)(H,23,26)
• InChIKey: LKXTYOOYXSGTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[3-oxo-3-(1-pyrrolidinyl)propyl]amino}-N-(2-pyridinylmethyl)-2-pyridinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.441081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05970334
• LogD (pH = 7.4): 0.036650952
• Log P: 0.03799381
• 摩尔折射率: 99.5721 cm^3
• 极化性: 37.323536 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.03
• LOG S: -1.36
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7