N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 613673
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c(nc(c2c1CCC2)C)CCNc1nc(c2ccncc2)ccn1
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2ccncc2)nc2c1CCC2
• InChI: InChI=1S/C19H20N6/c1-13-15-3-2-4-17(15)24-18(23-13)8-12-22-19-21-11-7-16(25-19)14-5-9-20-10-6-14/h5-7,9-11H,2-4,8,12H2,1H3,(H,21,22,25)
• InChIKey: DRRRAGBVXLKERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.465921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5024834
• LogD (pH = 7.4): 2.5295174
• Log P: 2.5298693
• 摩尔折射率: 98.0053 cm^3
• 极化性: 37.55238 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.33
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5