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

• ChemBase编号: 507066
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-14-17(13-20-19(21-14)22(3)4)18(25)24-7-5-16(6-8-24)15(2)23-9-11-26-12-10-23/h13,15-16H,5-12H2,1-4H3
• InChIKey: KUDSQXHLYVURNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6420884
• LogD (pH = 7.4): 0.13227949
• Log P: 0.9514094
• 摩尔折射率: 104.3226 cm^3
• 极化性: 38.993042 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4