2-amino-N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 598963
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: N1(Cc2c(F)cncc2)CC(CNC(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)NCC1CCN(C1)Cc1ccncc1F
• InChI: InChI=1S/C17H20FN5O/c18-15-9-20-4-1-14(15)11-23-6-3-12(10-23)8-22-17(24)13-2-5-21-16(19)7-13/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H2,19,21)(H,22,24)
• InChIKey: VVOKWPYLKPTTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-amino-N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.352278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9233333
• LogD (pH = 7.4): -0.11158365
• Log P: 0.32931888
• 摩尔折射率: 91.1315 cm^3
• 极化性: 33.63041 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.09
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5