N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 486593
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(c(cnc1NC1CN(Cc2cnccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)NC1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H26N6/c1-14-10-20-18(22-17(14)23(2)3)21-16-7-5-9-24(13-16)12-15-6-4-8-19-11-15/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: BCRAVTICFYQMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.465125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32046577
• LogD (pH = 7.4): 1.8141911
• Log P: 2.4082322
• 摩尔折射率: 100.3314 cm^3
• 极化性: 36.80085 Å^3
• 极化表面积: 57.18 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: 2.95
• LOG S: -1.79
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5