6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine-2,4-diamine

• ChemBase编号: 631757
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1nc(nc(c1)N)N)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H19N7O/c1-25-11-4-2-3-10(7-11)16-20-12-5-6-24(9-13(12)21-16)15-8-14(18)22-17(19)23-15/h2-4,7-8H,5-6,9H2,1H3,(H,20,21)(H4,18,19,22,23)
• InChIKey: YNVBXFFMAZLUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine-2,4-diamine
• 别名: 6-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.183806
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.25795066
• LogD (pH = 7.4): 1.4724692
• Log P: 1.6533906
• 摩尔折射率: 109.0322 cm^3
• 极化性: 35.85822 Å^3
• 极化表面积: 118.97 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: 1.51
• LOG S: -2.95
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 3