2-(4-methylpentyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 715241
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)5-3-7-18-14-24(9-10-26-18)20(25)17-12-22-19(23-13-17)16-6-4-8-21-11-16/h4,6,8,11-13,15,18H,3,5,7,9-10,14H2,1-2H3
• InChIKey: GSDSFYLYORSPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• 别名: 2-(4-methylpentyl)-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5845876
• LogD (pH = 7.4): 2.592796
• Log P: 2.592902
• 摩尔折射率: 111.2172 cm^3
• 极化性: 39.135773 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6