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

• ChemBase编号: 331933
• 分子式: C19H25FN6
• 平均质量: 356.4404032
• 单一同位素质量: 356.21247305
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN6/c20-16-4-2-1-3-14(16)13-25-9-11-26(12-10-25)18-15-5-7-22-8-6-17(15)23-19(21)24-18/h1-4,22H,5-13H2,(H2,21,23,24)
• InChIKey: DYJQGJWHURZJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.574512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6095467
• LogD (pH = 7.4): -0.027099153
• Log P: 2.2331135
• 摩尔折射率: 103.7247 cm^3
• 极化性: 38.075237 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.9
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3