1-[2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 372414
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12c(nc(nc1CCN(CC2)C)C)NCCN1C(=O)NCC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCN1CCNC1=O)C
• InChI: InChI=1S/C15H24N6O/c1-11-18-13-4-8-20(2)7-3-12(13)14(19-11)16-5-9-21-10-6-17-15(21)22/h3-10H2,1-2H3,(H,17,22)(H,16,18,19)
• InChIKey: XIPBLSQLMLAKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.600306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5508497
• LogD (pH = 7.4): -0.70294213
• Log P: 0.15698327
• 摩尔折射率: 87.7782 cm^3
• 极化性: 32.133797 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.93
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4