N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 407010
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(c1nc(c2ccncc2)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)c1ccncc1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H20N6/c1-13-10-17-18(11-14(13)2)24-19(23-17)12-26(3)20-22-9-6-16(25-20)15-4-7-21-8-5-15/h4-11H,12H2,1-3H3,(H,23,24)
• InChIKey: PHAFTCUUEXHNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.949222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3674254
• LogD (pH = 7.4): 3.7545834
• Log P: 3.7627091
• 摩尔折射率: 102.6367 cm^3
• 极化性: 40.91227 Å^3
• 极化表面积: 70.59 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: 3.9
• LOG S: -4.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4