2-chloro-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 143797
• 分子式: C8H10ClN3
• 平均质量: 183.6381
• 单一同位素质量: 183.05632502
• SMILES: CNc1c2c(nc(n1)Cl)CCC2
• Canonical SMILES: CNc1nc(Cl)nc2c1CCC2
• InChI: InChI=1S/C8H10ClN3/c1-10-7-5-3-2-4-6(5)11-8(9)12-7/h2-4H2,1H3,(H,10,11,12)
• InChIKey: QUHPTBBMGYVJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-chloro-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-Chloro-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine; 2-chloro-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

登记号

• CAS号: 76780-98-8
• MDL号: MFCD11505291
• PubChem SID: 162238014
• PubChem CID: 12602867

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9059381
• LogD (pH = 7.4): 1.9071081
• Log P: 1.907123
• 摩尔折射率: 51.1856 cm^3
• 极化性: 18.181736 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H10ClN3

详细说明

Sigma Aldrich - CBR00165

Other Notes
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