N4-[(3-propyl-1,2-oxazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 493586
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C15H21N5O/c1-2-5-10-8-11(21-20-10)9-17-14-12-6-3-4-7-13(12)18-15(16)19-14/h8H,2-7,9H2,1H3,(H3,16,17,18,19)
• InChIKey: VKIZEPPMHOFMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-propyl-1,2-oxazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(3-propyl-1,2-oxazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(3-propylisoxazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.578634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8662777
• LogD (pH = 7.4): 2.1768832
• Log P: 2.5784957
• 摩尔折射率: 84.6859 cm^3
• 极化性: 30.174799 Å^3
• 极化表面积: 89.86 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.54
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5