N-butyl-N-(furan-2-ylmethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 355669
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1ccco1
• InChI: InChI=1S/C19H20N4O2/c1-2-3-10-23(14-16-7-6-11-25-16)19(24)15-12-21-18(22-13-15)17-8-4-5-9-20-17/h4-9,11-13H,2-3,10,14H2,1H3
• InChIKey: UZDTZGOOUBRVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8448863
• LogD (pH = 7.4): 2.8449235
• Log P: 2.844924
• 摩尔折射率: 105.3534 cm^3
• 极化性: 36.427242 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7