2-[4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 368843
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN(C(c2sccc2)C)C)cc1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccc(cc1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3OS/c1-14(19-7-4-12-26-19)24(2)13-15-8-10-16(11-9-15)20-22-18-6-3-5-17(18)21(25)23-20/h4,7-12,14H,3,5-6,13H2,1-2H3,(H,22,23,25)
• InChIKey: QVVNKSGITPAFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenyl]-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[4-({methyl[1-(2-thienyl)ethyl]amino}methyl)phenyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.17598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0048531
• LogD (pH = 7.4): 2.7147267
• Log P: 3.5937335
• 摩尔折射率: 107.3822 cm^3
• 极化性: 40.573627 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5