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

• ChemBase编号: 650242
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)c1[nH]ccc1)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1[nH]ccc1)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19-21-15-7-11-25(18(27)16-4-3-8-20-16)12-14(15)17(22-19)24-9-5-13(26)6-10-24/h3-4,8,13,20,26H,5-7,9-12H2,1-2H3
• InChIKey: MXTMDQCOFXJJML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.24647921
• LogD (pH = 7.4): 0.92660147
• Log P: 0.949189
• 摩尔折射率: 106.4158 cm^3
• 极化性: 38.55856 Å^3
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.736136
• 质子受体: 6