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

• ChemBase编号: 767056
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-19-6-7-20-17-3-2-15(14-21-17)18(24)23-8-4-16(5-9-23)22-10-12-25-13-11-22/h2-3,14,16,19H,4-13H2,1H3,(H,20,21)
• InChIKey: KJLPKZWDGUFDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(methylamino)ethyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N'-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.5100794
• LogD (pH = 7.4): -2.8305233
• Log P: -0.43529627
• 摩尔折射率: 100.5302 cm^3
• 极化性: 37.795475 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.48
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6