2-(2-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 660911
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2nc(ncc2C)NCCc2[nH]c(=O)c3c(n2)cccc3)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N8O/c1-11-9-20-18(25-15(11)16-21-10-22-26(16)2)19-8-7-14-23-13-6-4-3-5-12(13)17(27)24-14/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,25)(H,23,24,27)
• InChIKey: VMLLVIPMWGVKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(2-{[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}ethyl)-3H-quinazolin-4-one
• 别名: 2-(2-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}ethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.8962345
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5759748
• LogD (pH = 7.4): 1.5773486
• Log P: 1.5784643
• 摩尔折射率: 126.2406 cm^3
• 极化性: 37.362923 Å^3
• 极化表面积: 109.98 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.66
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5