1-(2-methoxyethyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine

• ChemBase编号: 831166
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)10-18-20-11-16-12-23(13-17(16)21-18)19(24)15-4-6-22(7-5-15)8-9-25-3/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: GFVCWFRAXFWLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine
• IUPAC传统名: 1-(2-methoxyethyl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine
• 别名: 2-isobutyl-6-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6653186
• LogD (pH = 7.4): 0.08225303
• Log P: 1.3987381
• 摩尔折射率: 98.7393 cm^3
• 极化性: 38.0511 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6