4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 409446
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(n[nH]c2CCN(c2nc(nc3c2CCNC3)N)C1)C1CCC1
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H23N7/c18-17-20-14-8-19-6-4-11(14)16(21-17)24-7-5-13-12(9-24)15(23-22-13)10-2-1-3-10/h10,19H,1-9H2,(H,22,23)(H2,18,20,21)
• InChIKey: AHGDRSRMARYMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.689189
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9394564
• LogD (pH = 7.4): 0.7877175
• Log P: 1.3973864
• 摩尔折射率: 96.3354 cm^3
• 极化性: 34.735924 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.22
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 2