N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 507626
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: n1c(nc2c(c1NCCc1cc(F)ccc1)CCNCC2)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C21H22FN5/c22-17-5-1-3-15(13-17)6-12-25-21-18-7-10-23-11-8-19(18)26-20(27-21)16-4-2-9-24-14-16/h1-5,9,13-14,23H,6-8,10-12H2,(H,25,26,27)
• InChIKey: BEMYICNBXFFALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10273076
• LogD (pH = 7.4): 1.2926959
• Log P: 3.4001975
• 摩尔折射率: 116.8026 cm^3
• 极化性: 39.91028 Å^3
• 极化表面积: 62.73 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: 3.34
• LOG S: -3.69
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5