N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 834254
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c24-17(5-7-23-6-3-1-2-4-18(23)25)19-13-15-12-16(21-14-20-15)22-8-10-26-11-9-22/h12,14H,1-11,13H2,(H,19,24)
• InChIKey: PQGPNIFSAZDOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(2-oxo-1-azepanyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.113254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0063866107
• LogD (pH = 7.4): 0.031045338
• Log P: 0.03136918
• 摩尔折射率: 98.4308 cm^3
• 极化性: 37.159008 Å^3
• 极化表面积: 87.66 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: -1.04
• LOG S: -2.26
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6