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

• ChemBase编号: 687962
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(CC1)CCn1cncc1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)CCn1ccnc1
• InChI: InChI=1S/C17H26N8/c18-17-21-15-2-4-19-3-1-14(15)16(22-17)25-11-9-23(10-12-25)7-8-24-6-5-20-13-24/h5-6,13,19H,1-4,7-12H2,(H2,18,21,22)
• InChIKey: UMOGQSHCMKMOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-{4-[2-(imidazol-1-yl)ethyl]piperazin-1-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-{4-[2-(1H-imidazol-1-yl)ethyl]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: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.3633327
• LogD (pH = 7.4): -2.289742
• Log P: 0.27286536
• 摩尔折射率: 100.8362 cm^3
• 极化性: 37.002354 Å^3
• 极化表面积: 88.13 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.85
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 4