4-amino-N-(cyclohex-1-en-1-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 355411
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: C(=O)(c1cc(N)ccn1)NCC1=CCCCC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C13H17N3O/c14-11-6-7-15-12(8-11)13(17)16-9-10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H2,14,15)(H,16,17)
• InChIKey: BDEFJVOGVFIHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(cyclohex-1-en-1-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-(cyclohex-1-en-1-ylmethyl)pyridine-2-carboxamide
• 别名: 4-amino-N-(cyclohex-1-en-1-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0717345
• LogD (pH = 7.4): 1.1720147
• Log P: 1.1734717
• 摩尔折射率: 68.7226 cm^3
• 极化性: 25.323895 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.67
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3