N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 433321
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H27N3O2/c1-2-5-17-16(10-19-13-20-17)18(22)21(11-14-6-3-7-14)12-15-8-4-9-23-15/h10,13-15H,2-9,11-12H2,1H3
• InChIKey: YFEWNDMYWVTMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• 别名: N-(cyclobutylmethyl)-4-propyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2679214
• LogD (pH = 7.4): 2.2679374
• Log P: 2.2679374
• 摩尔折射率: 90.2112 cm^3
• 极化性: 34.478752 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.41
• LOG S: -2.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7