6-amino-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 859868
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C17H20N4O2/c18-16-4-3-14(10-20-16)17(22)21(12-15-2-1-9-23-15)11-13-5-7-19-8-6-13/h3-8,10,15H,1-2,9,11-12H2,(H2,18,20)
• InChIKey: YNKIOZUTFOBSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-amino-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 摩尔折射率: 88.4972 cm^3
• 极化性: 33.116497 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45089328
• LogD (pH = 7.4): 0.7399421
• Log P: 0.7444871

Provided by Chembridge

• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.51