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

• ChemBase编号: 370228
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C20H26N6O/c1-25(12-13-26-11-3-2-4-18(26)27)20-16-7-10-22-14-17(16)23-19(24-20)15-5-8-21-9-6-15/h5-6,8-9,22H,2-4,7,10-14H2,1H3
• InChIKey: VIDADPGVEAPGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9288854
• LogD (pH = 7.4): 0.8290787
• Log P: 1.6233313
• 摩尔折射率: 116.5406 cm^3
• 极化性: 40.505283 Å^3
• 极化表面积: 74.25 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: 0.3
• LOG S: -3.44
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5