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

• ChemBase编号: 438303
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(nc2c(c1NCc1occc1)CCN(CC2)C)c1occc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1ccco1)c1ccco1
• InChI: InChI=1S/C18H20N4O2/c1-22-8-6-14-15(7-9-22)20-18(16-5-3-11-24-16)21-17(14)19-12-13-4-2-10-23-13/h2-5,10-11H,6-9,12H2,1H3,(H,19,20,21)
• InChIKey: JCLOIIBTBWUVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.568407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17415267
• LogD (pH = 7.4): 1.6058586
• Log P: 2.7318423
• 摩尔折射率: 104.0646 cm^3
• 极化性: 34.97495 Å^3
• 极化表面积: 67.33 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: 1
• Log P: 1.62
• LOG S: -1.94
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4