4-methoxy-6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 484466
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2nc(nc(c2)OC)N)CCC1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H22N6O/c1-11-5-3-7-13-16(11)23-17(20-13)12-6-4-8-24(10-12)14-9-15(25-2)22-18(19)21-14/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,23)(H2,19,21,22)
• InChIKey: NUGPRCZYRMFOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3575735
• LogD (pH = 7.4): 3.2418072
• Log P: 3.387237
• 摩尔折射率: 98.9221 cm^3
• 极化性: 37.404907 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.756095
• 质子受体: 6