2-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 712665
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(c1cnc(nc1)CC)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-2-17-20-11-14(12-21-17)18(24)22-15-6-9-23(10-7-15)13-16-5-3-4-8-19-16/h3-5,8,11-12,15H,2,6-7,9-10,13H2,1H3,(H,22,24)
• InChIKey: BBVKJXDOWDMPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.308671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7251104
• LogD (pH = 7.4): 0.71854484
• Log P: 0.90229964
• 摩尔折射率: 93.3333 cm^3
• 极化性: 35.52199 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.34
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5