N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 367604
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H20N6O/c25-18(17-22-14-5-1-2-6-15(14)23-17)19-8-7-13-11-16(21-12-20-13)24-9-3-4-10-24/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,25)(H,22,23)
• InChIKey: AQIQOACOMGBTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.82886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.873801
• LogD (pH = 7.4): 1.9243194
• Log P: 1.9391115
• 摩尔折射率: 96.158 cm^3
• 极化性: 36.747086 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5