4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 544349
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCN(CC3OCCC3)CC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H30N6O/c1-3-8-26-16(2)18(14-22-26)19-6-7-21-20(23-19)25-11-9-24(10-12-25)15-17-5-4-13-27-17/h6-7,14,17H,3-5,8-13,15H2,1-2H3
• InChIKey: CXSAFMOHLOFLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6842005
• LogD (pH = 7.4): 2.3072634
• Log P: 2.6421013
• 摩尔折射率: 119.4916 cm^3
• 极化性: 41.985497 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.52
• LOG S: -2.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6