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

• ChemBase编号: 747240
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCN2C(=O)NCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCN1CCNC1=O)C1CC1
• InChI: InChI=1S/C16H22N6O2/c23-15(11-1-2-11)22-6-3-12-13(9-22)19-10-20-14(12)17-4-7-21-8-5-18-16(21)24/h10-11H,1-9H2,(H,18,24)(H,17,19,20)
• InChIKey: JMWWMDBGPYFANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-(2-{[7-(cyclopropylcarbonyl)-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: 13.446028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87273854
• LogD (pH = 7.4): -0.84973854
• Log P: -0.8494367
• 摩尔折射率: 90.1248 cm^3
• 极化性: 33.205387 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.33
• LOG S: -2.64
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5