1-{[1-(6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 584100
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CCNC)C)cc1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H31N5O2/c1-21-9-13-23(2)18-6-5-17(14-22-18)20(27)24-11-7-16(8-12-24)15-25-10-3-4-19(25)26/h5-6,14,16,21H,3-4,7-13,15H2,1-2H3
• InChIKey: LYEIEVUARQPCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(6-{methyl[2-(methylamino)ethyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-({1-[(6-{methyl[2-(methylamino)ethyl]amino}pyridin-3-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8427615
• LogD (pH = 7.4): -1.7511708
• Log P: 0.33296797
• 摩尔折射率: 107.675 cm^3
• 极化性: 40.470406 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.03
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7