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

• ChemBase编号: 764048
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-3-7-17(21-23-12-13-27(21)2)24-20-16-10-11-22-14-18(16)25-19(26-20)15-8-5-4-6-9-15/h4-6,8-9,12-13,17,22H,3,7,10-11,14H2,1-2H3,(H,24,25,26)
• InChIKey: QYQJFPLFRDGTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6219824
• LogD (pH = 7.4): 2.891701
• Log P: 3.7059045
• 摩尔折射率: 120.0861 cm^3
• 极化性: 41.737835 Å^3
• 极化表面积: 67.66 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: 1.64
• LOG S: -2.23
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6