3-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 692038
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC1(c2nc[nH]c2CCN1)C
• Canonical SMILES: O=c1n(cnc2c1cccc2)CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5O/c1-16(14-13(6-7-20-16)17-9-18-14)8-21-10-19-12-5-3-2-4-11(12)15(21)22/h2-5,9-10,20H,6-8H2,1H3,(H,17,18)
• InChIKey: MXSDGHMKUREPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-({4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)quinazolin-4-one
• 别名: 3-[(4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.948402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1511706
• LogD (pH = 7.4): 0.28295958
• Log P: 0.6473998
• 摩尔折射率: 85.3218 cm^3
• 极化性: 31.317167 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2