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

• ChemBase编号: 677112
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: s1c(C(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H24N4OS/c1-12-13-4-2-5-14(13)23-18(22-12)9-11-21-19(24)17-8-7-16(25-17)15-6-3-10-20-15/h7-8,15,20H,2-6,9-11H2,1H3,(H,21,24)
• InChIKey: PJYYWTPRXLCBQU-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)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.949206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.700784
• LogD (pH = 7.4): 0.5346368
• Log P: 2.5672874
• 摩尔折射率: 99.7022 cm^3
• 极化性: 37.892784 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5