4-{6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 761104
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(nn2c(c1)CN(c1cc(N3CCOCC3)ncn1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1ncnc(c1)N1CCOCC1)N1CCCC1
• InChI: InChI=1S/C19H25N7O2/c27-19(24-3-1-2-4-24)16-11-15-13-25(5-6-26(15)22-16)18-12-17(20-14-21-18)23-7-9-28-10-8-23/h11-12,14H,1-10,13H2
• InChIKey: MWNJDHYBMLWKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl}morpholine
• 别名: 5-(6-morpholin-4-ylpyrimidin-4-yl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.009494739
• LogD (pH = 7.4): 1.1312997
• Log P: 1.2266873
• 摩尔折射率: 118.7463 cm^3
• 极化性: 38.801727 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3