N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine

• ChemBase编号: 782206
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cnc(nc1C)N1CCCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-15-17(14-20-19(21-15)24-10-5-4-6-11-24)18(25)23-12-7-8-16(9-13-23)22(2)3/h14,16H,4-13H2,1-3H3
• InChIKey: PJFCZBHEIYXWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7771362
• LogD (pH = 7.4): -0.70441914
• Log P: 1.6604629
• 摩尔折射率: 102.7979 cm^3
• 极化性: 38.28812 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3