4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 483225
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2CCN(CC2)C2CCOCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H25N5O/c1-15-13-18(22-19(21-15)16-3-2-6-20-14-16)24-9-7-23(8-10-24)17-4-11-25-12-5-17/h2-3,6,13-14,17H,4-5,7-12H2,1H3
• InChIKey: NZGWLPMBSZXPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-2-pyridin-3-yl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2071592
• LogD (pH = 7.4): 0.8823883
• Log P: 1.935374
• 摩尔折射率: 109.8357 cm^3
• 极化性: 38.154297 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.02
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3