N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 832150
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(CNC(=O)C2CC=CCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC=CC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H26N4O/c1-25(15-12-19-11-5-6-13-22-19)20-18(10-7-14-23-20)16-24-21(26)17-8-3-2-4-9-17/h2-3,5-7,10-11,13-14,17H,4,8-9,12,15-16H2,1H3,(H,24,26)
• InChIKey: UURYILSHGKHLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.325532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0146556
• LogD (pH = 7.4): 2.9491444
• Log P: 2.9795556
• 摩尔折射率: 105.5121 cm^3
• 极化性: 39.682945 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7