N-(5-{3-[1-(dimethylamino)ethyl]phenyl}pyridin-2-yl)cyclopropanecarboxamide

• ChemBase编号: 565939
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(Nc1ncc(c2cc(C(N(C)C)C)ccc2)cc1)C1CC1
• Canonical SMILES: CN(C(c1cccc(c1)c1ccc(nc1)NC(=O)C1CC1)C)C
• InChI: InChI=1S/C19H23N3O/c1-13(22(2)3)15-5-4-6-16(11-15)17-9-10-18(20-12-17)21-19(23)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,20,21,23)
• InChIKey: YTLMXXQUDQOCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{3-[1-(dimethylamino)ethyl]phenyl}pyridin-2-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(5-{3-[1-(dimethylamino)ethyl]phenyl}pyridin-2-yl)cyclopropanecarboxamide
• 别名: N-(5-{3-[1-(dimethylamino)ethyl]phenyl}pyridin-2-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.058136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019293949
• LogD (pH = 7.4): 1.4043204
• Log P: 3.3727345
• 摩尔折射率: 94.5745 cm^3
• 极化性: 37.154285 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5