2-[4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenyl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 819780
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1ccc(CN(C(c2sccc2)C)C)cc1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C21H25N3OS/c1-14(2)18-12-20(25)23-21(22-18)17-9-7-16(8-10-17)13-24(4)15(3)19-6-5-11-26-19/h5-12,14-15H,13H2,1-4H3,(H,22,23,25)
• InChIKey: SCQPAYRSIVMJPN-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]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-isopropyl-2-[4-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-isopropyl-2-[4-({methyl[1-(2-thienyl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.213092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4372846
• LogD (pH = 7.4): 3.147873
• Log P: 4.0460596
• 摩尔折射率: 109.2989 cm^3
• 极化性: 41.30473 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6