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

• ChemBase编号: 690599
• 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)c1cc(CN(Cc2n(ccn2)C)CC)ccc1
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-3-27(15-20-23-11-12-26(20)2)14-16-7-6-8-17(13-16)21-24-19-10-5-4-9-18(19)22(28)25-21/h6-8,11-13H,3-5,9-10,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: SUPRWOGJIQSDGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.020203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3039676
• LogD (pH = 7.4): 2.5099564
• Log P: 2.647129
• 摩尔折射率: 112.6016 cm^3
• 极化性: 42.34089 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: 2.36
• LOG S: -3.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6