N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 776865
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc(nc1)N(C)C)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H19N7OS/c1-10-12(9-19-17(20-10)24(2)3)14(25)21-13(11-7-5-4-6-8-11)15-22-23-16(18)26-15/h4-9,13H,1-3H3,(H2,18,23)(H,21,25)
• InChIKey: PWDSRIJONCWIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.673273
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4057051
• LogD (pH = 7.4): 1.4066783
• Log P: 1.406691
• 摩尔折射率: 103.4659 cm^3
• 极化性: 37.088978 Å^3
• 极化表面积: 109.92 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5