7-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 617482
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCn3c(C1)ncc3C(=O)N)c(n2C)C
• InChI: InChI=1S/C19H21N5O3/c1-11-17(13-8-12(27-3)4-5-14(13)22(11)2)19(26)23-6-7-24-15(18(20)25)9-21-16(24)10-23/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,25)
• InChIKey: MXXZKSXCCXNIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.09
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.42

JChem

• 摩尔折射率: 101.3039 cm^3
• 极化性: 38.465252 Å^3
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.109007485
• LogD (pH = 7.4): 0.13715531
• Log P: 0.13752845