3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

• ChemBase编号: 694105
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: O=C1OCCCN1CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C17H26N6O3/c1-12(24)23-8-5-13-14(11-23)19-16(21(2)3)20-15(13)18-6-9-22-7-4-10-26-17(22)25/h4-11H2,1-3H3,(H,18,19,20)
• InChIKey: XULCLOOOVYKNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• IUPAC传统名: 3-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• 别名: 3-(2-{[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 19.546515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63640213
• LogD (pH = 7.4): -0.068984516
• Log P: -0.05328271
• 摩尔折射率: 100.0158 cm^3
• 极化性: 36.484314 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5