N-butyl-2-cyclopropyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 529157
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-2-3-9-22(13-14-5-4-8-19-10-14)18(23)16-11-20-17(21-12-16)15-6-7-15/h4-5,8,10-12,15H,2-3,6-7,9,13H2,1H3
• InChIKey: MZEILOMBQGLNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-cyclopropyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-cyclopropyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-butyl-2-cyclopropyl-N-(pyridin-3-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): 2.201238
• LogD (pH = 7.4): 2.2730556
• Log P: 2.2740724
• 摩尔折射率: 89.947 cm^3
• 极化性: 33.992588 Å^3
• 极化表面积: 58.98 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: 0.95
• LOG S: -0.97
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7