N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 338577
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1nc2c(cn1)CCC2
• Canonical SMILES: Nc1nc(NCc2ncc3c(n2)CCC3)c2c(n1)CCCC2
• InChI: InChI=1S/C16H20N6/c17-16-21-13-6-2-1-5-11(13)15(22-16)19-9-14-18-8-10-4-3-7-12(10)20-14/h8H,1-7,9H2,(H3,17,19,21,22)
• InChIKey: WJUHIRHQUYSUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.27776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7845812
• LogD (pH = 7.4): 2.0776186
• Log P: 2.4730325
• 摩尔折射率: 88.1794 cm^3
• 极化性: 31.58744 Å^3
• 极化表面积: 89.61 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: 2.9
• LOG S: -3.33
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3