N,N,5-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 643591
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N2CCC(C(N3CCOCC3)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C18H31N5O/c1-14-13-19-18(20-17(14)21(3)4)23-7-5-16(6-8-23)15(2)22-9-11-24-12-10-22/h13,15-16H,5-12H2,1-4H3
• InChIKey: UWPVYGCTQHHTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9361244
• LogD (pH = 7.4): 1.7188296
• Log P: 2.7379696
• 摩尔折射率: 100.6426 cm^3
• 极化性: 37.279087 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 3.01
• LOG S: -3.19
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4