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

• ChemBase编号: 573927
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(CN(C)C)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)CN(C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-18(16-24(2)3)23-20-6-5-17(15-22-20)21(27)26-9-7-19(8-10-26)25-11-13-28-14-12-25/h5-6,15,18-19H,4,7-14,16H2,1-3H3,(H,22,23)
• InChIKey: LCMJSEYHHPKZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)butan-2-yl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[1-(dimethylamino)butan-2-yl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N~1~,N~1~-dimethyl-N~2~-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}butane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.170399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2115707
• LogD (pH = 7.4): -1.0041384
• Log P: 0.8868491
• 摩尔折射率: 114.7677 cm^3
• 极化性: 43.314526 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.65
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7