6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 364156
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nn2c(c1)CN(c1cc(ncn1)NC(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N7O2/c1-14(2)22-17-11-18(21-13-20-17)25-4-3-5-26-15(12-25)10-16(23-26)19(27)24-6-8-28-9-7-24/h10-11,13-14H,3-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: XQHIQFBAJUWYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• 别名: N-isopropyl-6-[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35905603
• LogD (pH = 7.4): 0.8798125
• Log P: 1.0189669
• 摩尔折射率: 121.0033 cm^3
• 极化性: 39.518208 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.26
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4