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

• ChemBase编号: 713111
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCNC2)c1ccccc1
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c25-18-21-9-11-24(18)10-8-20-17-14-6-7-19-12-15(14)22-16(23-17)13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H,21,25)(H,20,22,23)
• InChIKey: ICDQRENMXCSGHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683059
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1550224
• LogD (pH = 7.4): 0.60052633
• Log P: 1.4015868
• 摩尔折射率: 108.5708 cm^3
• 极化性: 37.011726 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.18
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5