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

• ChemBase编号: 671052
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)25-17-9-16(21-18(19)22-17)23-8-4-6-15(11-23)24-12-14-5-3-7-20-10-14/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H2,19,21,22)
• InChIKey: PUBKBISQZYXEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.343056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4183245
• LogD (pH = 7.4): 2.6352162
• Log P: 2.7376559
• 摩尔折射率: 98.7653 cm^3
• 极化性: 36.730515 Å^3
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.55
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 6