2-(pyrrolidin-1-yl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 476203
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(C(=O)N2Cc3c(scc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H24N4OS/c25-19(24-11-7-17-14(13-24)8-12-26-17)18-15-5-1-2-6-16(15)21-20(22-18)23-9-3-4-10-23/h8,12H,1-7,9-11,13H2
• InChIKey: FRSUOZQZQDJTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-(pyrrolidin-1-yl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-5,6,7,8-tetrahydroquinazoline
• 别名: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9294763
• LogD (pH = 7.4): 3.929617
• Log P: 3.9296188
• 摩尔折射率: 105.1186 cm^3
• 极化性: 38.692936 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2