N,N,4,5-tetramethyl-6-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 784636
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H36N6/c1-6-9-24-10-7-18(8-11-24)25-12-14-26(15-13-25)19-16(2)17(3)21-20(22-19)23(4)5/h18H,6-15H2,1-5H3
• InChIKey: ZUHIZRUXLVCSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[4-(1-propylpiperidin-4-yl)piperazin-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): -2.7936473
• LogD (pH = 7.4): 0.34437802
• Log P: 2.9371142
• 摩尔折射率: 112.2455 cm^3
• 极化性: 41.72199 Å^3
• 极化表面积: 38.74 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: 2.69
• LOG S: -3.12
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5