7-(furan-2-ylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 659838
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(ncnc1CCN(Cc1occc1)CC2)NCCCn1cncc1
• Canonical SMILES: C(Nc1ncnc2c1CCN(CC2)Cc1ccco1)CCn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-3-16(26-12-1)13-24-9-4-17-18(5-10-24)22-14-23-19(17)21-6-2-8-25-11-7-20-15-25/h1,3,7,11-12,14-15H,2,4-6,8-10,13H2,(H,21,22,23)
• InChIKey: NMZHONCDXIWKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0404885
• LogD (pH = 7.4): 0.20410624
• Log P: 1.1683475
• 摩尔折射率: 103.0685 cm^3
• 极化性: 37.83794 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.06
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7