N-[2-(2-fluorophenoxy)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 610984
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCOc1c(F)cccc1
• Canonical SMILES: Cc1nc(NCCOc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H21FN4O/c1-12-21-15-7-9-19-8-6-13(15)17(22-12)20-10-11-23-16-5-3-2-4-14(16)18/h2-5,19H,6-11H2,1H3,(H,20,21,22)
• InChIKey: HYBDNPUZWDVTDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.9891767
• LogD (pH = 7.4): 0.25811273
• Log P: 2.389128
• 摩尔折射率: 89.3574 cm^3
• 极化性: 33.069412 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.357193
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.14
• LOG S: -2.33
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4