3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]pyridine

• ChemBase编号: 739996
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-2-11-26-16-6-4-10-25(14-16)20-17-7-9-22-13-18(17)23-19(24-20)15-5-3-8-21-12-15/h3,5,8,12,16,22H,2,4,6-7,9-11,13-14H2,1H3
• InChIKey: WSMZVPUWOPSRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]pyridine
• IUPAC传统名: 3-[4-(3-propoxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]pyridine
• 别名: 4-(3-propoxypiperidin-1-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31643587
• LogD (pH = 7.4): 2.0797942
• Log P: 2.8678086
• 摩尔折射率: 114.2813 cm^3
• 极化性: 39.993763 Å^3
• 极化表面积: 63.17 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: 1.15
• LOG S: -1.75
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5