2-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 507850
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1C)N(C)C)C)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-12-13(10-19-17(20-12)21(2)3)16(23)22(4)15(11-24-5)14-8-6-7-9-18-14/h6-10,15H,11H2,1-5H3
• InChIKey: LEUDCZHODLATDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.005871
• LogD (pH = 7.4): 1.0190114
• Log P: 1.0191813
• 摩尔折射率: 93.2825 cm^3
• 极化性: 34.729305 Å^3
• 极化表面积: 71.45 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: 0.7
• LOG S: -0.9
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6