N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase编号: 575455
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n1c(nc(cc1NC1CC1)NCc1ncccc1)N
• Canonical SMILES: Nc1nc(NCc2ccccn2)cc(n1)NC1CC1
• InChI: InChI=1S/C13H16N6/c14-13-18-11(7-12(19-13)17-9-4-5-9)16-8-10-3-1-2-6-15-10/h1-3,6-7,9H,4-5,8H2,(H4,14,16,17,18,19)
• InChIKey: HOQDOJBEGAIKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC传统名: N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
• 别名: N~4~-cyclopropyl-N~6~-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.0461
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.35662192
• LogD (pH = 7.4): 0.9222941
• Log P: 1.087904
• 摩尔折射率: 77.528 cm^3
• 极化性: 27.284018 Å^3
• 极化表面积: 88.75 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: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -1.14
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5