4-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 594538
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cncc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)18-21-8-13-11-25(12-15(13)23-18)16-10-20-9-14(22-16)17(26)24-4-6-27-7-5-24/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: WCLRRXAWVZHIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine
• 别名: 2-tert-butyl-6-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6773838
• LogD (pH = 7.4): 1.67742
• Log P: 1.6774205
• 摩尔折射率: 101.6967 cm^3
• 极化性: 37.927685 Å^3
• 极化表面积: 84.34 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: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3