N-(3-methylbutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 629146
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(C(C)C)C)cc1
• Canonical SMILES: CC(C(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)16(3)22-19-5-4-17(14-21-19)20(25)24-8-6-18(7-9-24)23-10-12-26-13-11-23/h4-5,14-16,18H,6-13H2,1-3H3,(H,21,22)
• InChIKey: JUKWWJCPKUEKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(3-methylbutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1,2-dimethylpropyl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41466907
• LogD (pH = 7.4): 1.2861753
• Log P: 1.5899854
• 摩尔折射率: 105.9688 cm^3
• 极化性: 39.94632 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5