1-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 769390
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(nc2c1CCN(C(=O)CCn1cncc1)CC2)N)N1CC=CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)CCn1cncc1
• InChI: InChI=1S/C18H23N7O/c19-18-21-15-4-11-24(16(26)5-9-23-12-6-20-13-23)10-3-14(15)17(22-18)25-7-1-2-8-25/h1-2,6,12-13H,3-5,7-11H2,(H2,19,21,22)
• InChIKey: UWDJBWHKNBLMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-amino-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(imidazol-1-yl)propan-1-one
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[3-(1H-imidazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.687073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0333368
• LogD (pH = 7.4): 0.381039
• Log P: 0.5012455
• 摩尔折射率: 102.8109 cm^3
• 极化性: 37.006252 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.27
• LOG S: -3.32
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4