7-(furan-2-carbonyl)-N-(pyrimidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 772552
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(ncnc1CCN(C(=O)c1occc1)CC2)NCc1ncncc1
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(CC1)c(ncn2)NCc1ccncn1
• InChI: InChI=1S/C18H18N6O2/c25-18(16-2-1-9-26-16)24-7-4-14-15(5-8-24)22-12-23-17(14)20-10-13-3-6-19-11-21-13/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,20,22,23)
• InChIKey: DFLZORAIXWAROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-carbonyl)-N-(pyrimidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-2-carbonyl)-N-(pyrimidin-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-furoyl)-N-(pyrimidin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.154442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3888427
• LogD (pH = 7.4): 0.4398002
• Log P: 0.44049108
• 摩尔折射率: 97.3464 cm^3
• 极化性: 35.299076 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.15
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4