1-(2,4-difluorophenyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 597049
• 分子式: C19H23F2N5
• 平均质量: 359.4162264
• 单一同位素质量: 359.1921522
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(c2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)N1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H23F2N5/c1-13-23-17-5-7-22-6-4-15(17)19(24-13)26-10-8-25(9-11-26)18-3-2-14(20)12-16(18)21/h2-3,12,22H,4-11H2,1H3
• InChIKey: AMDOGWMSYXZKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(2,4-difluorophenyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0489072
• LogD (pH = 7.4): 1.281672
• Log P: 3.4068527
• 摩尔折射率: 99.805 cm^3
• 极化性: 36.179897 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.48
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2