2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 703167
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H22N4S/c1-4-16(21-14-6-9-23-10-7-14)15-12-20-18(22-17(15)5-1)13-3-2-8-19-11-13/h2-3,8,11-12,14,16,21H,1,4-7,9-10H2
• InChIKey: QNXIFQCXXQTEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-(3-pyridinyl)-N-(tetrahydro-2H-thiopyran-4-yl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90969414
• LogD (pH = 7.4): 0.35134208
• Log P: 2.361302
• 摩尔折射率: 105.4356 cm^3
• 极化性: 37.55838 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.65
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3