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

• ChemBase编号: 743719
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN2C(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1cccc(c1)CN1CCCC1Cn1cncc1
• InChI: InChI=1S/C23H27N5O/c29-23-20-8-1-2-9-21(20)25-22(26-23)18-6-3-5-17(13-18)14-28-11-4-7-19(28)15-27-12-10-24-16-27/h3,5-6,10,12-13,16,19H,1-2,4,7-9,11,14-15H2,(H,25,26,29)
• InChIKey: RGOZMVJFMDRCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.257397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5398267
• LogD (pH = 7.4): 1.2672762
• Log P: 2.2779393
• 摩尔折射率: 115.2136 cm^3
• 极化性: 43.45534 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5