N,N,4,5-tetramethyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 595149
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)OCc1cccnc1)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-14-15(2)21-19(23(3)4)22-18(14)24-10-7-17(8-11-24)25-13-16-6-5-9-20-12-16/h5-6,9,12,17H,7-8,10-11,13H2,1-4H3
• InChIKey: ZEFHMIFSHMMSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9323025
• LogD (pH = 7.4): 2.3173416
• Log P: 2.651845
• 摩尔折射率: 102.4029 cm^3
• 极化性: 37.72702 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.74
• LOG S: -2.73
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5