2-[(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 450484
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CNCCc2c(n1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C22H24N6O/c1-2-5-16(6-3-1)20-26-19-15-23-12-7-18(19)21(27-20)28-13-8-17(9-14-28)29-22-24-10-4-11-25-22/h1-6,10-11,17,23H,7-9,12-15H2
• InChIKey: SHWVUAHUCSGVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-phenyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.67572314
• LogD (pH = 7.4): 2.4311068
• Log P: 3.2272348
• 摩尔折射率: 123.5054 cm^3
• 极化性: 43.159367 Å^3
• 极化表面积: 76.06 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.34
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4