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

• ChemBase编号: 413549
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)c1ncoc1C)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1ncoc1C)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-12-16(20-11-28-12)18(27)25-9-6-15-14(10-25)17(22-19(21-15)23(2)3)24-7-4-13(26)5-8-24/h11,13,26H,4-10H2,1-3H3
• InChIKey: WZPUEMCCMZOSMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.2666 cm^3
• 极化性: 38.658623 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3
• 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): -0.22610214
• LogD (pH = 7.4): 0.4540195
• Log P: 0.47660682

Provided by Chembridge

• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.96