4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase编号: 766842
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(c1c3c(nc(n1)C)CCN(CC3)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C22H27N5O/c1-14-23-20-7-10-26(2)9-6-16(20)22(24-14)27-11-8-21-18(13-27)17-12-15(28-3)4-5-19(17)25-21/h4-5,12,25H,6-11,13H2,1-3H3
• InChIKey: JJWCIEPDOVNZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 2-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.230759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43021876
• LogD (pH = 7.4): 2.2598217
• Log P: 3.0524874
• 摩尔折射率: 113.5781 cm^3
• 极化性: 43.325157 Å^3
• 极化表面积: 57.28 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: 3.29
• LOG S: -3.76
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2