2-methoxy-5-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 857188
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12C(N(Cc3cnc(nc3)OC)CCc1[nH]cn2)C(C)C
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1C(C)C)nc[nH]2
• InChI: InChI=1S/C15H21N5O/c1-10(2)14-13-12(18-9-19-13)4-5-20(14)8-11-6-16-15(21-3)17-7-11/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: BSBNENIDWNBKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 5-({4-isopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxypyrimidine
• 别名: 4-isopropyl-5-[(2-methoxypyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.99714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.124201655
• LogD (pH = 7.4): 1.235529
• Log P: 1.3871696
• 摩尔折射率: 81.5064 cm^3
• 极化性: 31.08032 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.71
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4