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

• ChemBase编号: 567666
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C18H25N5O/c1-14-10-20-18(21-17(14)22(2)3)23-9-5-7-16(12-23)24-13-15-6-4-8-19-11-15/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3
• InChIKey: SRLDKJPRXUHJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8551195
• LogD (pH = 7.4): 2.894847
• Log P: 2.9778779
• 摩尔折射率: 97.5906 cm^3
• 极化性: 35.964058 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: 2.84
• LOG S: -2.72
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5