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

• ChemBase编号: 854100
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1)CCc1scnc1C
• InChI: InChI=1S/C22H26N4OS/c1-15-20(28-14-23-15)11-12-26(2)13-16-7-9-17(10-8-16)21-24-19-6-4-3-5-18(19)22(27)25-21/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,25,27)
• InChIKey: AIUSMYRKGVVVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18074265
• LogD (pH = 7.4): 1.8130037
• Log P: 2.832695
• 摩尔折射率: 115.1239 cm^3
• 极化性: 43.2156 Å^3
• 极化表面积: 57.59 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: 3.1
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6