N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 850360
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-21-19(27)16-10-14(24-18(26)15-7-3-4-8-22-15)12-25(16)11-13-6-5-9-23-17(13)20/h3-9,14,16H,2,10-12H2,1H3,(H2,20,23)(H,21,27)(H,24,26)/t14-,16-/m0/s1
• InChIKey: FIBFJYMGMNMCHV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-{(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.48517
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.868998
• LogD (pH = 7.4): -0.10240649
• Log P: -0.08160027
• 摩尔折射率: 102.8569 cm^3
• 极化性: 38.856617 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -1.14
• LOG S: -2.22
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6