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

• ChemBase编号: 700109
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H25N7/c1-3-6-16(20-23-11-12-27(20)2)24-18-14-8-10-21-13-17(14)25-19(26-18)15-7-4-5-9-22-15/h4-5,7,9,11-12,16,21H,3,6,8,10,13H2,1-2H3,(H,24,25,26)
• InChIKey: XFGLOJJHRSAWAE-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-2-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-2-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-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.10732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2001826
• LogD (pH = 7.4): 2.0688472
• Log P: 2.8592503
• 摩尔折射率: 117.5572 cm^3
• 极化性: 40.83843 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: 0.56
• LOG S: -1.32
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6