N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 568886
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(N(C2CC2)Cc2cc3c(OCO3)cc2)cc(ncn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O2/c1-2-15(10-21-7-1)17-9-20(23-12-22-17)24(16-4-5-16)11-14-3-6-18-19(8-14)26-13-25-18/h3,6,8-9,12,15-16,21H,1-2,4-5,7,10-11,13H2
• InChIKey: WNBZPMXQTCXQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24702007
• LogD (pH = 7.4): 0.7308924
• Log P: 2.9563634
• 摩尔折射率: 99.9242 cm^3
• 极化性: 38.292442 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.35
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5