2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 864324
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(CC(=O)N2CCC(C(N3CCOCC3)C)CC2)c(nc(nc1C)N)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H31N5O2/c1-13-17(14(2)22-19(20)21-13)12-18(25)24-6-4-16(5-7-24)15(3)23-8-10-26-11-9-23/h15-16H,4-12H2,1-3H3,(H2,20,21,22)
• InChIKey: BHQHBCPQBCVDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4,6-dimethyl-5-(2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6377096
• LogD (pH = 7.4): -0.6957904
• Log P: 0.12597512
• 摩尔折射率: 103.2373 cm^3
• 极化性: 39.124733 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4