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

• ChemBase编号: 767696
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-3-5-16(20-23-10-11-27(20)2)24-19-15-7-9-22-13-17(15)25-18(26-19)14-6-4-8-21-12-14/h4,6,8,10-12,16,22H,3,5,7,9,13H2,1-2H3,(H,24,25,26)
• InChIKey: OBWYCDYGZLQBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.61219966
• LogD (pH = 7.4): 1.6655185
• Log P: 2.4721372
• 摩尔折射率: 117.9292 cm^3
• 极化性: 40.831795 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.33
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6