N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 780058
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(17-11-22-19(23-12-17)16-6-2-8-21-10-16)24(13-15-4-1-5-15)14-18-7-3-9-26-18/h2,6,8,10-12,15,18H,1,3-5,7,9,13-14H2
• InChIKey: MOLGSCUIJZNRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(cyclobutylmethyl)-2-pyridin-3-yl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8952434
• LogD (pH = 7.4): 1.9034523
• Log P: 1.9035583
• 摩尔折射率: 109.646 cm^3
• 极化性: 38.408318 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.18
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6