N-(2H-1,3-benzodioxol-5-yl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 694240
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O2/c1-13(2)17-10-20(22-14(3)21-17)24-8-4-5-16(11-24)23-15-6-7-18-19(9-15)26-12-25-18/h6-7,9-10,13,16,23H,4-5,8,11-12H2,1-3H3
• InChIKey: NYDSRVFLJKCDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-(6-isopropyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-(6-isopropyl-2-methyl-4-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.944687
• LogD (pH = 7.4): 4.1689296
• Log P: 4.2440844
• 摩尔折射率: 103.1426 cm^3
• 极化性: 38.56316 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.85
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4