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

• ChemBase编号: 459800
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N(C(=O)c1nc(N)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Nc1cccc(n1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H20N4O2/c18-16-8-3-7-15(20-16)17(22)21(12-14-6-4-10-23-14)11-13-5-1-2-9-19-13/h1-3,5,7-9,14H,4,6,10-12H2,(H2,18,20)
• InChIKey: GHOVQRGERWCGTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1933042
• LogD (pH = 7.4): 1.2115715
• Log P: 1.2118093
• 摩尔折射率: 87.603 cm^3
• 极化性: 33.12335 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.57
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5