2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 608378
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: s1c(nnc1NC(=O)CNCc1nc2c(c(n1)C)CCCC2)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N6O2S/c1-11-12-5-2-3-6-13(12)21-15(20-11)9-19-10-16(25)22-18-24-23-17(27-18)14-7-4-8-26-14/h14,19H,2-10H2,1H3,(H,22,24,25)
• InChIKey: HAABDIUXMFZGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.189764
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8352187
• LogD (pH = 7.4): 1.2856013
• Log P: 1.2965387
• 摩尔折射率: 104.4777 cm^3
• 极化性: 38.959755 Å^3
• 极化表面积: 101.92 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: 7
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.37
• 极化表面积: 101.92 Å^2
• 可自由旋转的化学键: 6