4-{4-ethyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 818706
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(nc(cc1N1CCN(C(=O)C2OCCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H29N5O3/c1-2-15-14-17(21-19(20-15)24-9-12-26-13-10-24)22-5-7-23(8-6-22)18(25)16-4-3-11-27-16/h14,16H,2-13H2,1H3
• InChIKey: BLGZBPWDZSEUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.04123575
• LogD (pH = 7.4): 1.3685706
• Log P: 1.6701185
• 摩尔折射率: 104.1929 cm^3
• 极化性: 38.817078 Å^3
• 极化表面积: 71.03 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: 0.92
• LOG S: -2.72
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4