2-(2-methoxypyridin-3-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 453340
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C14H16N4O/c1-15-12-9-5-3-7-11(9)17-13(18-12)10-6-4-8-16-14(10)19-2/h4,6,8H,3,5,7H2,1-2H3,(H,15,17,18)
• InChIKey: JYRSXWFCNLKSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxypyridin-3-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-methoxypyridin-3-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-(2-methoxypyridin-3-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.595954
• LogD (pH = 7.4): 2.6558247
• Log P: 2.6566443
• 摩尔折射率: 85.7179 cm^3
• 极化性: 28.059797 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.21
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3