6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-propylpyridine-3-carboxamide

• ChemBase编号: 356051
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C17H21N5O/c1-3-7-18-17(23)12-5-6-16(20-8-12)22-10-13-9-19-15(4-2)21-14(13)11-22/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,23)
• InChIKey: PYINRPVXPJJINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-propylpyridine-3-carboxamide
• 别名: 6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.596037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2256782
• LogD (pH = 7.4): 2.2965107
• Log P: 2.2974966
• 摩尔折射率: 90.4515 cm^3
• 极化性: 33.290688 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.5
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5