5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 609174
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(ncc(CN2CCN(C3CCOCC3)CC2)cn1)N1CCCC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-2-6-23(5-1)18-19-13-16(14-20-18)15-21-7-9-22(10-8-21)17-3-11-24-12-4-17/h13-14,17H,1-12,15H2
• InChIKey: LQZMSISNCIAXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-pyrrolidin-1-yl-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0527108
• LogD (pH = 7.4): -0.35567275
• Log P: 0.99206525
• 摩尔折射率: 97.7062 cm^3
• 极化性: 37.014977 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.37
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4