3-(1-methyl-1H-pyrrol-2-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 818685
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2[nH]nc(c2)c2cccn2C)nc2c1CCC2
• InChI: InChI=1S/C19H22N6O/c1-12-13-5-3-6-14(13)22-18(21-12)8-9-20-19(26)16-11-15(23-24-16)17-7-4-10-25(17)2/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,20,26)(H,23,24)
• InChIKey: IOUSZAMUUJYDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8843299
• LogD (pH = 7.4): 1.880307
• Log P: 1.8847351
• 摩尔折射率: 100.4311 cm^3
• 极化性: 38.277588 Å^3
• 极化表面积: 88.49 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: 1.1
• LOG S: -2.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5