N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 822308
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23N7/c1-11-7-12(2)25-10-13(22-16(25)8-11)9-21-17-14-3-5-20-6-4-15(14)23-18(19)24-17/h7-8,10,20H,3-6,9H2,1-2H3,(H3,19,21,23,24)
• InChIKey: PWTPYYXUFQVXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.530632
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0504386
• LogD (pH = 7.4): -1.0052595
• Log P: 1.1887845
• 摩尔折射率: 102.7705 cm^3
• 极化性: 36.74031 Å^3
• 极化表面积: 93.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -2.21
• 极化表面积: 93.16 Å^2
• 可自由旋转的化学键: 3