2-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 468272
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(Cc2[nH]c(=O)c3c(n2)cccc3)ccn1)C(CN1CCOCC1)(C)C
• Canonical SMILES: O=c1[nH]c(Cn2ccnc2C(CN2CCOCC2)(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-20(2,14-24-9-11-27-12-10-24)19-21-7-8-25(19)13-17-22-16-6-4-3-5-15(16)18(26)23-17/h3-8H,9-14H2,1-2H3,(H,22,23,26)
• InChIKey: GVTASKHCKHMHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]imidazol-1-yl}methyl)-3H-quinazolin-4-one
• 别名: 2-{[2-(1,1-dimethyl-2-morpholin-4-ylethyl)-1H-imidazol-1-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.591025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.046301056
• LogD (pH = 7.4): 1.4842728
• Log P: 1.6852975
• 摩尔折射率: 105.4594 cm^3
• 极化性: 39.379128 Å^3
• 极化表面积: 71.75 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5