3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 744911
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc2c(cn1)C(NCc1scc(C#CCO)c1)CCC2)N(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H22N4OS/c1-22(2)18-20-11-15-16(6-3-7-17(15)21-18)19-10-14-9-13(12-24-14)5-4-8-23/h9,11-12,16,19,23H,3,6-8,10H2,1-2H3
• InChIKey: ZJALSDHLODSSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.033456553
• LogD (pH = 7.4): 1.6898009
• Log P: 2.6014717
• 摩尔折射率: 96.0532 cm^3
• 极化性: 36.56752 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 0.55
• LOG S: -4.2
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5