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

• ChemBase编号: 777062
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCN(C(=O)C)CC2)C1CC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCN1CCNC1=O)C1CC1
• InChI: InChI=1S/C18H26N6O2/c1-12(25)23-8-4-14-15(5-9-23)21-16(13-2-3-13)22-17(14)19-6-10-24-11-7-20-18(24)26/h13H,2-11H2,1H3,(H,20,26)(H,19,21,22)
• InChIKey: XCQKSVZBZJXNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-acetyl-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({7-acetyl-2-cyclopropyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(7-acetyl-2-cyclopropyl-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: 13.369961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.014822825
• LogD (pH = 7.4): 0.18206474
• Log P: 0.18525735
• 摩尔折射率: 99.4486 cm^3
• 极化性: 36.794956 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: 0.45
• LOG S: -2.2
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5