N-methyl-3-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 413273
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C16H20N6O/c1-17-14(23)5-7-22(2)16-12-9-19-10-13(12)20-15(21-16)11-4-3-6-18-8-11/h3-4,6,8,19H,5,7,9-10H2,1-2H3,(H,17,23)
• InChIKey: QJOQQNFYGUVITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: N-methyl-3-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.422326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5356243
• LogD (pH = 7.4): 0.15414251
• Log P: 0.5924317
• 摩尔折射率: 99.5019 cm^3
• 极化性: 33.945045 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.82
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5