5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 399499
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-12-9-19-16(20-15(12)17)21-7-4-14(5-8-21)22-11-13-3-2-6-18-10-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H2,17,19,20)
• InChIKey: APQWKXOKQNWWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• 别名: 5-methyl-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35342818
• LogD (pH = 7.4): 1.4589213
• Log P: 1.583505
• 摩尔折射率: 88.0832 cm^3
• 极化性: 32.2851 Å^3
• 极化表面积: 77.16 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.21
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4