1-[2-(dimethylamino)-6-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 585799
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)c1n[nH]cc1)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cc[nH]n1)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-23(2)18-20-14-6-10-25(17(27)15-3-7-19-22-15)11-13(14)16(21-18)24-8-4-12(26)5-9-24/h3,7,12,26H,4-6,8-11H2,1-2H3,(H,19,22)
• InChIKey: GEXQXACHSVIZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(1H-pyrazole-3-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(1H-pyrazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.295554
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.06337961
• LogD (pH = 7.4): 0.6162028
• Log P: 0.63933814
• 摩尔折射率: 105.0949 cm^3
• 极化性: 37.69581 Å^3
• 极化表面积: 101.48 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.46
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 3