ethyl 3-[({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}carbamoyl)amino]propanoate

• ChemBase编号: 672432
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)NCCC(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C18H29N5O3/c1-3-26-16(24)7-9-20-18(25)21-14-15-6-4-8-19-17(15)23-11-5-10-22(2)12-13-23/h4,6,8H,3,5,7,9-14H2,1-2H3,(H2,20,21,25)
• InChIKey: XBEFNWXAAPJZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}carbamoyl)amino]propanoate
• IUPAC传统名: ethyl 3-[({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}carbamoyl)amino]propanoate
• 别名: ethyl N-[({[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}amino)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.798216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5001562
• LogD (pH = 7.4): -0.6480215
• Log P: 0.4175977
• 摩尔折射率: 101.351 cm^3
• 极化性: 38.43899 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -4.05
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6