dimethyl(3-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}propyl)amine

• ChemBase编号: 543679
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n12c(nc(cc1N1CCN(CC1)CCCN(C)C)C(C)C)cc(n2)C
• Canonical SMILES: CN(CCCN1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H32N6/c1-15(2)17-14-19(25-18(20-17)13-16(3)21-25)24-11-9-23(10-12-24)8-6-7-22(4)5/h13-15H,6-12H2,1-5H3
• InChIKey: MGIHCCURSQHFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}propyl)amine
• IUPAC传统名: [3-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)propyl]dimethylamine
• 别名: 3-[4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-N,N-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0345924
• LogD (pH = 7.4): -0.041274928
• Log P: 2.2822938
• 摩尔折射率: 114.7745 cm^3
• 极化性: 39.62995 Å^3
• 极化表面积: 39.91 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.9
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 6