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

• ChemBase编号: 750804
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1cn(nc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1cnn(c1)C)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-23(2)19-21-17-6-7-25(12-14-10-20-24(3)11-14)13-16(17)18(22-19)26-8-4-15(27)5-9-26/h10-11,15,27H,4-9,12-13H2,1-3H3
• InChIKey: SSSYKEDYUPGNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.33
• LOG S: -2.49
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.3538 cm^3
• 极化性: 39.84917 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.187036
• LogD (pH = 7.4): 0.9604662
• Log P: 1.0205681