5-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 742816
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)NCCC)C1CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C17H24N6/c1-2-6-18-17-19-8-12(9-20-17)10-23-7-5-15-14(11-23)16(22-21-15)13-3-4-13/h8-9,13H,2-7,10-11H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: ASJLNLYDSCZRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.668123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34480202
• LogD (pH = 7.4): 1.3118263
• Log P: 1.6930383
• 摩尔折射率: 94.2656 cm^3
• 极化性: 34.39736 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.93
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6