4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 381888
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H23N7/c1-13-9-14(2)27(25-13)16-5-8-26(12-16)20-17-10-22-11-18(17)23-19(24-20)15-3-6-21-7-4-15/h3-4,6-7,9,16,22H,5,8,10-12H2,1-2H3
• InChIKey: GSONPIWAICMWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): -0.24160568
• LogD (pH = 7.4): 1.4468536
• Log P: 1.8887452
• 摩尔折射率: 127.2992 cm^3
• 极化性: 40.010597 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 0.29
• LOG S: -2.38
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1