N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 728887
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cc(ncn1)C1CCNCC1)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O/c1-25-16-5-6-17-15(11-16)3-2-4-18(17)24-20-12-19(22-13-23-20)14-7-9-21-10-8-14/h5-6,11-14,18,21H,2-4,7-10H2,1H3,(H,22,23,24)
• InChIKey: LZMDVHIJIBDZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.091808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32040572
• LogD (pH = 7.4): 0.43668377
• Log P: 2.9075139
• 摩尔折射率: 101.5103 cm^3
• 极化性: 38.270252 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 3.04
• LOG S: -3.42
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4