4-(1-methoxypropan-2-yl)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine

• ChemBase编号: 484828
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n12c(nc(cc1N1CCC(CC1)C(COC)C)C(C)C)cc(n2)C
• Canonical SMILES: COCC(C1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-13(2)17-11-19(23-18(20-17)10-15(4)21-23)22-8-6-16(7-9-22)14(3)12-24-5/h10-11,13-14,16H,6-9,12H2,1-5H3
• InChIKey: MPGWTMGUMMACRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methoxypropan-2-yl)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1-methoxypropan-2-yl)piperidine
• 别名: 5-isopropyl-7-[4-(2-methoxy-1-methylethyl)-1-piperidinyl]-2-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.509577
• LogD (pH = 7.4): 3.50994
• Log P: 3.5099444
• 摩尔折射率: 108.283 cm^3
• 极化性: 37.264446 Å^3
• 极化表面积: 42.66 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5