2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-N-(pentan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 783563
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(c1c(nc(nc1)N)C)N(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1C)N)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-14(5-2)23(18(24)15-9-21-19(20)22-12(15)3)10-13-6-7-16-17(8-13)26-11-25-16/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,22)
• InChIKey: QDASYQFYYAOHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-N-(pentan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-N-(pentan-3-yl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.986233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.493096
• LogD (pH = 7.4): 2.4950674
• Log P: 2.4950924
• 摩尔折射率: 99.4269 cm^3
• 极化性: 37.40307 Å^3
• 极化表面积: 90.57 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: 1
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 6