N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 411083
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(ncn1)C1CCNCC1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(c1ncnc(c1)C1CCNCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-23(11-15-12-24-17-4-2-3-5-18(17)25-15)19-10-16(21-13-22-19)14-6-8-20-9-7-14/h2-5,10,13-15,20H,6-9,11-12H2,1H3
• InChIKey: CCUDVDBRQJNVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8644525
• LogD (pH = 7.4): -0.1086427
• Log P: 2.3618054
• 摩尔折射率: 97.2041 cm^3
• 极化性: 37.186516 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.51
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4