N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 694154
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12nc(cn1CCS2)CNc1nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc(NCc2nc3n(c2)CCS3)c2c(n1)CCCC2
• InChI: InChI=1S/C14H18N6S/c15-13-18-11-4-2-1-3-10(11)12(19-13)16-7-9-8-20-5-6-21-14(20)17-9/h8H,1-7H2,(H3,15,16,18,19)
• InChIKey: XKYYOPUSXZLLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.650541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33235875
• LogD (pH = 7.4): 1.6805202
• Log P: 2.0854092
• 摩尔折射率: 87.3427 cm^3
• 极化性: 31.499634 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3