N,N-dimethyl-2-[methyl({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino]propanamide

• ChemBase编号: 753314
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(CN(C(C(=O)N(C)C)C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C15H21N5O/c1-12(14(21)18(2)3)19(4)11-13-7-5-10-20(13)15-16-8-6-9-17-15/h5-10,12H,11H2,1-4H3
• InChIKey: DOMBKJMDRVLANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amino]propanamide
• 别名: N,N-dimethyl-2-{methyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amino}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.525651
• LogD (pH = 7.4): 1.0000541
• Log P: 1.238595
• 摩尔折射率: 93.035 cm^3
• 极化性: 31.478725 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5