N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 478395
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(c2c(ncn1)CCC2)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H19N5/c1-22(18-16-4-2-5-17(16)19-13-20-18)12-14-6-8-15(9-7-14)23-11-3-10-21-23/h3,6-11,13H,2,4-5,12H2,1H3
• InChIKey: UPACYTSYCFKGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1264203
• LogD (pH = 7.4): 3.4382026
• Log P: 3.44413
• 摩尔折射率: 92.8961 cm^3
• 极化性: 34.672962 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4