N-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 751325
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(nc2c1CNC2)C)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nc(NC2CCCN(C2)C(=O)c2cccs2)c2c(n1)CNC2
• InChI: InChI=1S/C17H21N5OS/c1-11-19-14-9-18-8-13(14)16(20-11)21-12-4-2-6-22(10-12)17(23)15-5-3-7-24-15/h3,5,7,12,18H,2,4,6,8-10H2,1H3,(H,19,20,21)
• InChIKey: VWCYFWMJXKGQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: 2-methyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.27198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34405234
• LogD (pH = 7.4): 1.2569157
• Log P: 1.5688891
• 摩尔折射率: 96.1963 cm^3
• 极化性: 35.51496 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3