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

• ChemBase编号: 778606
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N7O/c27-18(6-5-15-12-17-13-20-7-3-11-26(17)24-15)23-16-4-1-10-25(14-16)19-21-8-2-9-22-19/h2,8-9,12,16,20H,1,3-7,10-11,13-14H2,(H,23,27)
• InChIKey: MNSPXGOBCCUGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• 别名: N-[1-(2-pyrimidinyl)-3-piperidinyl]-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: 15.166992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6265454
• LogD (pH = 7.4): -1.0029756
• Log P: 0.27146193
• 摩尔折射率: 115.5261 cm^3
• 极化性: 39.386135 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5