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

• ChemBase编号: 739928
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H22N6O/c1-3-18-17-20-9-12(10-21-17)16(24)19-8-7-15-22-11(2)13-5-4-6-14(13)23-15/h9-10H,3-8H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: WLCPFHJOHKHHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.713831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0821846
• LogD (pH = 7.4): 1.0826069
• Log P: 1.0826124
• 摩尔折射率: 94.1217 cm^3
• 极化性: 34.11153 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6