N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 736368
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cncnc1C)CC1CC1
• InChI: InChI=1S/C13H19N3O2/c1-10-12(7-14-9-15-10)13(17)16(5-6-18-2)8-11-3-4-11/h7,9,11H,3-6,8H2,1-2H3
• InChIKey: BWGHSKVQDPZRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21267757
• LogD (pH = 7.4): 0.21269953
• Log P: 0.21269982
• 摩尔折射率: 69.1711 cm^3
• 极化性: 26.017569 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.15
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6