4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 358974
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(N2CC(Nc3cc4c(OCCO4)cc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N5O2/c18-17-19-6-5-16(21-17)22-7-1-2-13(11-22)20-12-3-4-14-15(10-12)24-9-8-23-14/h3-6,10,13,20H,1-2,7-9,11H2,(H2,18,19,21)
• InChIKey: CSTVLUHSMDZWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.82912
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38399914
• LogD (pH = 7.4): 1.6096541
• Log P: 1.8552929
• 摩尔折射率: 94.5622 cm^3
• 极化性: 34.351627 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.65
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3