2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 858736
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1C)N(C)C)C)c1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-6-7-10-17(15-9-8-11-20-12-15)24(5)18(25)16-13-21-19(23(3)4)22-14(16)2/h8-9,11-13,17H,6-7,10H2,1-5H3
• InChIKey: KIZFGALFTSNVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-(1-pyridin-3-ylpentyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5313997
• LogD (pH = 7.4): 2.599998
• Log P: 2.6009634
• 摩尔折射率: 101.1607 cm^3
• 极化性: 37.701267 Å^3
• 极化表面积: 62.22 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: 2.51
• LOG S: -2.53
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7