N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 774412
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(cc(ncn1)NC1CN(C2Cc3c(C2)cccc3)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-2-5-18-13-20(12-17(18)4-1)27-7-3-6-19(15-27)25-21-14-22(24-16-23-21)26-8-10-28-11-9-26/h1-2,4-5,14,16,19-20H,3,6-13,15H2,(H,23,24,25)
• InChIKey: HDJRTOQXHWKPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-(4-morpholinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.081425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8845267
• LogD (pH = 7.4): 1.4610778
• Log P: 3.197971
• 摩尔折射率: 114.6239 cm^3
• 极化性: 42.37802 Å^3
• 极化表面积: 53.52 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: 3.77
• LOG S: -4.18
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4