N-(butan-2-yl)-N-(pyridin-4-ylmethyl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 733775
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)c1cnc(CCN2CCCC2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(nc1)CCN1CCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H30N4O/c1-3-18(2)26(17-19-8-11-23-12-9-19)22(27)20-6-7-21(24-16-20)10-15-25-13-4-5-14-25/h6-9,11-12,16,18H,3-5,10,13-15,17H2,1-2H3
• InChIKey: OBRKGHSUHQIXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-4-ylmethyl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-6-[2-(pyrrolidin-1-yl)ethyl]-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-4-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7243217
• LogD (pH = 7.4): 1.0287738
• Log P: 2.5219507
• 摩尔折射率: 109.1809 cm^3
• 极化性: 41.93739 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8