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

• ChemBase编号: 400918
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H22N6/c1-11-9-12(2)23-19-17(11)18(21-10-22-19)20-8-7-16-24-13(3)14-5-4-6-15(14)25-16/h9-10H,4-8H2,1-3H3,(H,20,21,22,23)
• InChIKey: PCKDOKUIPHSFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.679657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9057148
• LogD (pH = 7.4): 2.9208536
• Log P: 2.9210489
• 摩尔折射率: 100.8923 cm^3
• 极化性: 36.962776 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.69
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4