4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine

• ChemBase编号: 226256
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)Nc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)Nc1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C17H17N5/c1-10-6-7-18-16(19-10)22-17-20-11(2)14-8-12-4-3-5-13(12)9-15(14)21-17/h6-9H,3-5H2,1-2H3,(H,18,19,20,21,22)
• InChIKey: NBZUKDXZAPKNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine

登记号

• PubChem SID: 164282166
• PubChem CID: 16459603

理论计算性质

• Acid pKa: 7.2406397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5572698
• LogD (pH = 7.4): 3.1964526
• Log P: 3.569476
• 摩尔折射率: 85.9072 cm^3
• 极化性: 33.163963 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds