6-(propan-2-yloxy)-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 654869
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(nc(cc1NC1CCN(Cc2cnccc2)CC1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NC2CCN(CC2)Cc2cccnc2)nc(n1)N)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)25-17-10-16(22-18(19)23-17)21-15-5-8-24(9-6-15)12-14-4-3-7-20-11-14/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3,(H3,19,21,22,23)
• InChIKey: GTNPTSZGZGDKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.36597
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9528918
• LogD (pH = 7.4): 0.9289093
• Log P: 1.7106073
• 摩尔折射率: 101.7269 cm^3
• 极化性: 37.557556 Å^3
• 极化表面积: 89.19 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: 2.63
• LOG S: -1.64
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6