N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 483790
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c2c([nH]c1CCCNc1nc(nc3c1CCNC3)C)ccc(c2C)C
• Canonical SMILES: Cc1nc(NCCCc2[nH]c3c(n2)c(C)c(cc3)C)c2c(n1)CNCC2
• InChI: InChI=1S/C20H26N6/c1-12-6-7-16-19(13(12)2)26-18(25-16)5-4-9-22-20-15-8-10-21-11-17(15)23-14(3)24-20/h6-7,21H,4-5,8-11H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: MFBQQEGXWXJSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.291091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3509913
• LogD (pH = 7.4): 2.4200022
• Log P: 3.1361382
• 摩尔折射率: 106.2763 cm^3
• 极化性: 40.578632 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.96
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5