N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 453684
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: n1c(ncc2c1CCCC2NCc1sc(cc1)C)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H20N4S/c1-13-7-8-15(24-13)11-21-17-5-2-6-18-16(17)12-22-19(23-18)14-4-3-9-20-10-14/h3-4,7-10,12,17,21H,2,5-6,11H2,1H3
• InChIKey: IWRZMCCKABAGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-(3-pyridinyl)-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): 1.0967522
• LogD (pH = 7.4): 2.8425925
• Log P: 3.86139
• 摩尔折射率: 107.5413 cm^3
• 极化性: 37.8538 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.31
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4