4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 331444
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-25-17-10-16(22-18(19)23-17)24-8-4-5-12(11-24)9-15-20-13-6-2-3-7-14(13)21-15/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,20,21)(H2,19,22,23)
• InChIKey: DPRKDDOZISGLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.517272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9961364
• LogD (pH = 7.4): 2.841636
• Log P: 2.9844635
• 摩尔折射率: 98.533 cm^3
• 极化性: 37.483273 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4