4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine

• ChemBase编号: 314522
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(cc(n1)C)OC(CN1CCCC1)CCC=C)N1CCCC1
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-3-4-9-17(15-22-10-5-6-11-22)24-18-14-16(2)20-19(21-18)23-12-7-8-13-23/h3,14,17H,1,4-13,15H2,2H3
• InChIKey: MQVFMAJKPYRIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• IUPAC传统名: 4-methyl-2-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• 别名: 4-methyl-2-pyrrolidin-1-yl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43834725
• LogD (pH = 7.4): 2.105189
• Log P: 3.759208
• 摩尔折射率: 99.7551 cm^3
• 极化性: 37.730705 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8