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

• ChemBase编号: 546355
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(c2c(nc1N(C)C)CCN(c1nc(cnc1C)C)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1nc(C)cnc1C)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-13-11-21-14(2)18(22-13)27-10-7-17-16(12-27)19(24-20(23-17)25(3)4)26-8-5-15(28)6-9-26/h11,15,28H,5-10,12H2,1-4H3
• InChIKey: JOUPFRRYLRFXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(3,6-dimethylpyrazin-2-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(3,6-dimethylpyrazin-2-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(3,6-dimethyl-2-pyrazinyl)-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.23986234
• LogD (pH = 7.4): 1.019766
• Log P: 1.1812083
• 摩尔折射率: 112.519 cm^3
• 极化性: 40.797806 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.04
• LOG S: -3.74
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3