N-ethyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine

• ChemBase编号: 735035
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-19-18-20-11-15(12-21-18)17(24)23-9-6-10-25-16(14-23)13-22-7-4-3-5-8-22/h11-12,16H,2-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: JRZMKOGKVBKVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(1-piperidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.252938
• LogD (pH = 7.4): -0.5024212
• Log P: 0.626337
• 摩尔折射率: 100.2537 cm^3
• 极化性: 37.232147 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.14
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5