1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 412987
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(ncnc1CCN(C(=O)C=C(C)C)CC2)NCCCn1cncc1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(CC1)ncnc2NCCCn1cncc1)C
• InChI: InChI=1S/C19H26N6O/c1-15(2)12-18(26)25-9-4-16-17(5-10-25)22-13-23-19(16)21-6-3-8-24-11-7-20-14-24/h7,11-14H,3-6,8-10H2,1-2H3,(H,21,22,23)
• InChIKey: SHPMYKQCBKSDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one
• IUPAC传统名: 1-(4-{[3-(imidazol-1-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-7-(3-methylbut-2-enoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.549587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40623266
• LogD (pH = 7.4): 0.92736787
• Log P: 0.9968113
• 摩尔折射率: 104.9394 cm^3
• 极化性: 38.34028 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6