N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-N-(cyclopropylmethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 776739
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(CC2CC2)CCC2=CCCCC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-19-17(12-21-18(22-19)16-8-9-16)20(25)23(13-15-6-7-15)11-10-14-4-2-1-3-5-14/h4,12,15-16H,1-3,5-11,13H2,(H,21,22,24)
• InChIKey: CWIKQRFZTPXIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-N-(cyclopropylmethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-N-(cyclopropylmethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-2-cyclopropyl-N-(cyclopropylmethyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.891196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.258911
• LogD (pH = 7.4): 4.2587786
• Log P: 4.258915
• 摩尔折射率: 99.1271 cm^3
• 极化性: 37.105976 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7