N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 742785
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(cc(ncn1)NC1CN(Cc2cc(OC)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-27-19-6-2-4-17(12-19)14-25-7-3-5-18(15-25)24-20-13-21(23-16-22-20)26-8-10-28-11-9-26/h2,4,6,12-13,16,18H,3,5,7-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: JJOUACPKKXNFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-6-(4-morpholinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.081367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7774773
• LogD (pH = 7.4): 1.7955167
• Log P: 2.651983
• 摩尔折射率: 113.3523 cm^3
• 极化性: 42.095474 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.45
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6