1-(1-methylpiperidin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 600542
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C2CCN(CC2)C)CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H30N6/c1-14-13-18(25-19(20-14)15(2)16(3)21-25)24-11-9-23(10-12-24)17-5-7-22(4)8-6-17/h13,17H,5-12H2,1-4H3
• InChIKey: LWJBEJXCILTYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 2,3,5-trimethyl-7-[4-(1-methyl-4-piperidinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.891512
• LogD (pH = 7.4): -0.36207184
• Log P: 1.5003949
• 摩尔折射率: 113.1809 cm^3
• 极化性: 38.818516 Å^3
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.71
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2