13-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 843602
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3/C(=C/c1occc1)/C
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)/C(=C/c1ccco1)/C)nc(cc3C)C
• InChI: InChI=1S/C18H18N4O2/c1-10(7-13-5-4-6-24-13)14-9-15(23)20-17-16(14)18-19-11(2)8-12(3)22(18)21-17/h4-8,14H,9H2,1-3H3,(H,20,21,23)/b10-7+
• InChIKey: ZKOMWRDKSMTNHX-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 13-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 10-[(E)-2-(2-furyl)-1-methylvinyl]-2,4-dimethyl-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.373355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4560776
• LogD (pH = 7.4): 2.4560375
• Log P: 2.4560814
• 摩尔折射率: 103.5913 cm^3
• 极化性: 33.73594 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.34
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2