2-methyl-1-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)piperidine

• ChemBase编号: 744707
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-16-7-5-6-12-27(16)18-14-26(15-18)22-19-10-11-23-13-20(19)24-21(25-22)17-8-3-2-4-9-17/h2-4,8-9,16,18,23H,5-7,10-15H2,1H3
• InChIKey: LPTILFVNRTZZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1565857
• LogD (pH = 7.4): 2.3752635
• Log P: 4.0357237
• 摩尔折射率: 121.192 cm^3
• 极化性: 42.864346 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.99
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3