2-(4-methylpentyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}morpholine

• ChemBase编号: 768082
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(CN2CC(OCC2)CCCC(C)C)ccc1)c1ncccn1
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C19H28N4O/c1-16(2)6-3-8-18-15-22(12-13-24-18)14-17-7-4-11-23(17)19-20-9-5-10-21-19/h4-5,7,9-11,16,18H,3,6,8,12-15H2,1-2H3
• InChIKey: PDAOYVVSKVILHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}morpholine
• 别名: 2-(4-methylpentyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6143832
• LogD (pH = 7.4): 3.8036776
• Log P: 3.89276
• 摩尔折射率: 107.2098 cm^3
• 极化性: 37.603733 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.36
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6