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

• ChemBase编号: 510462
• 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(c2cnccc2)ccn1
• Canonical SMILES: Cc1nc(CCNc2nccc(n2)c2cccnc2)nc2c1CCC2
• InChI: InChI=1S/C19H20N6/c1-13-15-5-2-6-17(15)24-18(23-13)8-11-22-19-21-10-7-16(25-19)14-4-3-9-20-12-14/h3-4,7,9-10,12H,2,5-6,8,11H2,1H3,(H,21,22,25)
• InChIKey: VORCLCCLIQCDPX-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-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.434396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4986715
• LogD (pH = 7.4): 2.5294666
• Log P: 2.5298693
• 摩尔折射率: 98.0053 cm^3
• 极化性: 37.55459 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: 2.31
• LOG S: -4.33
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5