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

• ChemBase编号: 407984
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(cc(ncn1)OC(CN1CCCC1)CCC=C)N1CCOCC1
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-3-6-16(14-21-7-4-5-8-21)24-18-13-17(19-15-20-18)22-9-11-23-12-10-22/h2,13,15-16H,1,3-12,14H2
• InChIKey: ZBWBPDMRARNTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2837016
• LogD (pH = 7.4): 1.3286297
• Log P: 2.9192114
• 摩尔折射率: 97.0646 cm^3
• 极化性: 36.655098 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: 2.44
• LOG S: -2.7
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8