N,N-dimethyl-3-({[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

• ChemBase编号: 489410
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(c1cnc(NCc2c(nccc2)N(C)C)cc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1N(C)C)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-22(2)17-14(4-3-7-19-17)12-20-16-6-5-15(13-21-16)18(24)23-8-10-25-11-9-23/h3-7,13H,8-12H2,1-2H3,(H,20,21)
• InChIKey: QJAQXKBGNHKPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-({[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-3-({[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.86127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24909377
• LogD (pH = 7.4): 1.0814126
• Log P: 1.1116031
• 摩尔折射率: 99.5525 cm^3
• 极化性: 36.10237 Å^3
• 极化表面积: 70.59 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: 0.23
• LOG S: -3.2
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5