3-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 473535
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCC1)CCNC2)c1ccccc1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-18-23(10-11-25-18)9-8-20-17-14-6-7-19-12-15(14)21-16(22-17)13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H,20,21,22)
• InChIKey: IPOGKBLBNITWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.513153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51279634
• LogD (pH = 7.4): 1.2427368
• Log P: 2.0437965
• 摩尔折射率: 106.621 cm^3
• 极化性: 36.570477 Å^3
• 极化表面积: 79.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.22
• 极化表面积: 79.38 Å^2