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

• ChemBase编号: 382168
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(cc(n1)C)OC(CN1CCOCC1)CCC=C)N1CCCC1
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)N1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-4-7-17(15-22-10-12-24-13-11-22)25-18-14-16(2)20-19(21-18)23-8-5-6-9-23/h3,14,17H,1,4-13,15H2,2H3
• InChIKey: NHBNNWSESLSZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7484924
• LogD (pH = 7.4): 3.042049
• Log P: 3.13491
• 摩尔折射率: 101.2886 cm^3
• 极化性: 38.42246 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.9
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8