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

• ChemBase编号: 614624
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc3c2CCCC3)N)CCC1)C
• Canonical SMILES: Nc1nc(NCC2CCCN(C2)S(=O)(=O)C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)20-8-4-5-11(10-20)9-17-14-12-6-2-3-7-13(12)18-15(16)19-14/h11H,2-10H2,1H3,(H3,16,17,18,19)
• InChIKey: VMSRSFCNAQNZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.71748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1896207
• LogD (pH = 7.4): 0.109019846
• Log P: 0.5438981
• 摩尔折射率: 92.9769 cm^3
• 极化性: 34.818996 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.4
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3