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

• ChemBase编号: 419485
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1cnccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)20-22-18-7-9-25(13-15-4-3-8-21-12-15)14-17(18)19(23-20)26-10-5-16(27)6-11-26/h3-4,8,12,16,27H,5-7,9-11,13-14H2,1-2H3
• InChIKey: PUWGFLVCQYVWLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07972831
• LogD (pH = 7.4): 1.3032509
• Log P: 1.3750358
• 摩尔折射率: 109.2935 cm^3
• 极化性: 40.36968 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4