methyl 2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 830340
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c12n(nc(c1)CN1CCC(Nc3ncccn3)CC1)CCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCCn2c(C1)cc(n2)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H27N7O2/c1-28-19(27)25-8-3-9-26-17(14-25)12-16(23-26)13-24-10-4-15(5-11-24)22-18-20-6-2-7-21-18/h2,6-7,12,15H,3-5,8-11,13-14H2,1H3,(H,20,21,22)
• InChIKey: UJTXIQBYBFYJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: methyl 2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: methyl 2-{[4-(2-pyrimidinylamino)-1-piperidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 15.169222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2773428
• LogD (pH = 7.4): -0.042524662
• Log P: 0.057928957
• 摩尔折射率: 118.5184 cm^3
• 极化性: 40.17749 Å^3
• 极化表面积: 88.41 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.12
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5