N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 853501
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1cc2n(n1)CCCNC2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H24N6O/c1-12-14-4-2-5-15(14)22-17(21-12)6-8-20-18(25)16-10-13-11-19-7-3-9-24(13)23-16/h10,19H,2-9,11H2,1H3,(H,20,25)
• InChIKey: QSGUHEULQLHEJA-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)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 极化性: 35.967438 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.060007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0887892
• LogD (pH = 7.4): -0.33599728
• Log P: 0.55180675
• 摩尔折射率: 107.1223 cm^3

Provided by Chembridge

• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.04