N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 680017
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCCNC2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H28N6O/c1-14-17-4-2-5-18(17)24-19(23-14)8-10-22-20(27)7-6-15-12-16-13-21-9-3-11-26(16)25-15/h12,21H,2-11,13H2,1H3,(H,22,27)
• InChIKey: UKPVSPDTNUAJIA-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)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3667345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3577828
• LogD (pH = 7.4): -0.6844681
• Log P: 0.5910723
• 摩尔折射率: 115.7229 cm^3
• 极化性: 39.845722 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.35
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6