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

• ChemBase编号: 481817
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CC1COCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)CC1CCOC1)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)19-20-17-5-7-23(11-14-6-10-26-13-14)12-16(17)18(21-19)24-8-3-15(25)4-9-24/h14-15,25H,3-13H2,1-2H3
• InChIKey: SZIKEZAZRGKEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(oxolan-3-ylmethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(oxolan-3-ylmethyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(tetrahydro-3-furanylmethyl)-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): -1.6288997
• LogD (pH = 7.4): 0.25593844
• Log P: 0.8870099
• 摩尔折射率: 105.4315 cm^3
• 极化性: 39.019115 Å^3
• 极化表面积: 64.96 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: 0.96
• LOG S: -1.65
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4