N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 615978
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1c(nc2c(c1NCCc1n3c(nc1)cccc3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnc3n2cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H23N7/c1-24(2)18-22-15-12-19-8-7-14(15)17(23-18)20-9-6-13-11-21-16-5-3-4-10-25(13)16/h3-5,10-11,19H,6-9,12H2,1-2H3,(H,20,22,23)
• InChIKey: OGDFQOBQVIWJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(2-imidazo[1,2-a]pyridin-3-ylethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.179091
• LogD (pH = 7.4): 0.3605489
• Log P: 1.0742478
• 摩尔折射率: 102.8735 cm^3
• 极化性: 36.89224 Å^3
• 极化表面积: 70.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.67
• 极化表面积: 70.38 Å^2
• 可自由旋转的化学键: 5