N-[1-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 591096
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(c(C(=O)NC(C2=CCCCC2)C)cnc1c1ncccc1)O
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-12(13-7-3-2-4-8-13)21-17(23)14-11-20-16(22-18(14)24)15-9-5-6-10-19-15/h5-7,9-12H,2-4,8H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: BCDOPIAORFWPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.618889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6875162
• LogD (pH = 7.4): 3.6872969
• Log P: 3.687552
• 摩尔折射率: 102.8108 cm^3
• 极化性: 35.13533 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4