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

• ChemBase编号: 331397
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1cc(C3CC3)ncn1)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C20H21N5O/c1-26-15-4-2-3-14(9-15)20-23-16-7-8-25(11-18(16)24-20)19-10-17(13-5-6-13)21-12-22-19/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,23,24)
• InChIKey: WUUKPPGWXASUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1872118
• LogD (pH = 7.4): 2.932247
• Log P: 2.9491653
• 摩尔折射率: 111.3626 cm^3
• 极化性: 38.294006 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4