2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 368155
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H23N5S/c1-2-5-16(18-7-4-11-26-18)23-20-15-8-10-22-13-17(15)24-19(25-20)14-6-3-9-21-12-14/h3-4,6-7,9,11-12,16,22H,2,5,8,10,13H2,1H3,(H,23,24,25)
• InChIKey: ALUVOHNJBIACRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-yl-N-[1-(2-thienyl)butyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.529343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4680443
• LogD (pH = 7.4): 3.2314842
• Log P: 4.023187
• 摩尔折射率: 117.5655 cm^3
• 极化性: 40.90796 Å^3
• 极化表面积: 62.73 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: 2.43
• LOG S: -2.93
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6