N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 657100
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1c2c([nH]c1CCCNc1nc(nc3c1CCNCC3)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H23FN6/c1-12-23-15-7-10-21-9-6-14(15)19(24-12)22-8-2-3-18-25-16-5-4-13(20)11-17(16)26-18/h4-5,11,21H,2-3,6-10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: LMTOEFQSENFOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.617615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6068176
• LogD (pH = 7.4): 0.31803408
• Log P: 2.4742754
• 摩尔折射率: 101.1097 cm^3
• 极化性: 38.450268 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5