5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 531794
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)c1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H21N5O/c1-11-6-15-16(7-12(11)2)23-17(22-15)13-8-19-18(20-9-13)21-10-14-4-3-5-24-14/h6-9,14H,3-5,10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: QLRIAWRALHRBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.646882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.684278
• LogD (pH = 7.4): 2.952807
• Log P: 2.9577599
• 摩尔折射率: 105.2113 cm^3
• 极化性: 36.97121 Å^3
• 极化表面积: 75.72 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: 3.63
• LOG S: -4.66
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4