{2-methyl-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine

• ChemBase编号: 857337
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(c2nc(nc(c2)CN)C)CCC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H22N6/c1-11-5-6-14-15(8-11)23-18(22-14)16-4-3-7-24(16)17-9-13(10-19)20-12(2)21-17/h5-6,8-9,16H,3-4,7,10,19H2,1-2H3,(H,22,23)
• InChIKey: KYPGVDQDTTXHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methyl-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• IUPAC传统名: {2-methyl-6-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• 别名: ({2-methyl-6-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 11.605097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0053983713
• LogD (pH = 7.4): 1.8480356
• Log P: 2.94304
• 摩尔折射率: 95.2176 cm^3
• 极化性: 37.1264 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.33
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3