2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 438313
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(CCn2c(ncc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1)CCn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-16-23-11-12-27(16)14-13-26(2)15-17-7-9-18(10-8-17)21-24-20-6-4-3-5-19(20)22(28)25-21/h7-12H,3-6,13-15H2,1-2H3,(H,24,25,28)
• InChIKey: XOKIKVMJQGSXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-[4-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.153423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.15527
• LogD (pH = 7.4): 1.1302341
• Log P: 2.0358508
• 摩尔折射率: 112.4431 cm^3
• 极化性: 42.265015 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6