1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 699100
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H22N6OS/c1-13-15-5-2-6-16(15)23-17(22-13)7-9-20-19(26)24-18-8-10-21-25(18)12-14-4-3-11-27-14/h3-4,8,10-11H,2,5-7,9,12H2,1H3,(H2,20,24,26)
• InChIKey: BMZNNORMKKIXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.29916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7589755
• LogD (pH = 7.4): 2.7593684
• Log P: 2.759374
• 摩尔折射率: 116.6895 cm^3
• 极化性: 39.244522 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.24
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6