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

• ChemBase编号: 843330
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-23(20-15-25-22(26-16-20)19-9-11-24-12-10-19)27-13-14-29-21(17-27)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2
• InChIKey: TYKHUZQDRKYBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 2-(3-phenylpropyl)-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]morpholine
• 别名: 2-(3-phenylpropyl)-4-{[2-(4-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): 3.019936
• LogD (pH = 7.4): 3.0218549
• Log P: 3.0218794
• 摩尔折射率: 122.1626 cm^3
• 极化性: 43.129837 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: 1.73
• LOG S: -3.51
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6