4-methyl-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 856790
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-12-8-15(20-16(17)19-12)21-7-3-5-14(10-21)22-11-13-4-2-6-18-9-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H2,17,19,20)
• InChIKey: HQCHKUUGTLJLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(3-pyridinylmethoxy)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23930214
• LogD (pH = 7.4): 0.9674697
• Log P: 1.6588567
• 摩尔折射率: 87.4127 cm^3
• 极化性: 32.2838 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: 1.93
• LOG S: -1.73
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4