8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 188809
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(ncn(c1=O)/N=C/[C@H]1C(C=C(CC1C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)/N=C/[C@@H]1C(C)CC(=CC1C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3/b23-10+/t13?,14?,17-/m0/s1
• InChIKey: QTBQTTBAAXXJAQ-XOYCKNKFSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-methoxy-3-[(E)-{[(1R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164244719
• PubChem CID: 16397193

理论计算性质

• Acid pKa: 10.9074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2263384
• LogD (pH = 7.4): 3.2262335
• Log P: 3.2263522
• 摩尔折射率: 108.2 cm^3
• 极化性: 40.88701 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds