N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine

• ChemBase编号: 492216
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nnn(c1)Cc1nc2c(c(n1)C)CCCC2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N8/c1-3-19-18-20-8-13(9-21-18)16-10-26(25-24-16)11-17-22-12(2)14-6-4-5-7-15(14)23-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21)
• InChIKey: PRBLBMCVTNEGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3-triazol-4-yl}pyrimidin-2-amine
• 别名: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.425234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1811943
• LogD (pH = 7.4): 2.1822338
• Log P: 2.1822472
• 摩尔折射率: 112.0728 cm^3
• 极化性: 38.062393 Å^3
• 极化表面积: 94.3 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: 1
• Log P: 1.92
• LOG S: -3.4
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5