N,N-dimethyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide

• ChemBase编号: 360005
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCN(C(C(=O)N(C)C)C)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(19(25)22(3)4)23-7-5-16(6-8-23)17-13-18(21-15(2)20-17)24-9-11-26-12-10-24/h13-14,16H,5-12H2,1-4H3
• InChIKey: ZUDFDBIRZRDDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N,N-dimethyl-2-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• 别名: N,N-dimethyl-2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.126818
• LogD (pH = 7.4): 0.96252894
• Log P: 1.4437599
• 摩尔折射率: 103.6752 cm^3
• 极化性: 39.122643 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: -0.39
• LOG S: -2.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4