1,1,1-trifluoro-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 793664
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: C(C(CNc1c2c(ncn1)CCNCC2)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C11H15F3N4O/c12-11(13,14)9(19)5-16-10-7-1-3-15-4-2-8(7)17-6-18-10/h6,9,15,19H,1-5H2,(H,16,17,18)
• InChIKey: JRMFWCLIUHNUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1,1,1-trifluoro-3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}propan-2-ol
• 别名: 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 11.057879
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8254678
• LogD (pH = 7.4): -1.7247084
• Log P: 0.199349
• 摩尔折射率: 65.377 cm^3
• 极化性: 23.279156 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 0.9
• LOG S: -0.98
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 3