N-[(3S)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 705751
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(N2C[C@@H](NC(=O)C)CC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CC[C@@H](C2)NC(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N5O2/c1-3-24-11-16-20-15-5-8-18-7-4-14(15)17(21-16)22-9-6-13(10-22)19-12(2)23/h13,18H,3-11H2,1-2H3,(H,19,23)/t13-/m0/s1
• InChIKey: DEGUIPQLQATZKO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.238628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8285747
• LogD (pH = 7.4): -1.6248918
• Log P: 0.44811726
• 摩尔折射率: 93.9858 cm^3
• 极化性: 35.444393 Å^3
• 极化表面积: 79.38 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: 2
• Log P: -0.08
• LOG S: -2.87
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5