4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 584983
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(nc2c1CCNC2)N)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)OCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H24N6O/c19-18-22-16-10-21-7-5-15(16)17(23-18)24-8-2-4-14(11-24)25-12-13-3-1-6-20-9-13/h1,3,6,9,14,21H,2,4-5,7-8,10-12H2,(H2,19,22,23)
• InChIKey: QCDQVDSXPSBMBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.318726
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1897576
• LogD (pH = 7.4): 0.5958771
• Log P: 1.2071959
• 摩尔折射率: 98.8566 cm^3
• 极化性: 36.762157 Å^3
• 极化表面积: 89.19 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: 0.47
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4