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

• ChemBase编号: 773548
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CC(=O)N(C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CC(CC1=O)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H21FN6O/c19-11-1-3-13(4-2-11)25-10-12(9-16(25)26)22-17-14-5-7-21-8-6-15(14)23-18(20)24-17/h1-4,12,21H,5-10H2,(H3,20,22,23,24)
• InChIKey: ZTPWMLOKRNEGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.55373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7492282
• LogD (pH = 7.4): -1.2500005
• Log P: 0.9278612
• 摩尔折射率: 98.7056 cm^3
• 极化性: 35.953228 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3