[1-({[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol

• ChemBase编号: 667679
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCC1(CO)CCC1
• Canonical SMILES: CCOCc1nc(NCC2(CO)CCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H28N4O2/c1-2-23-10-15-20-14-5-9-18-8-4-13(14)16(21-15)19-11-17(12-22)6-3-7-17/h18,22H,2-12H2,1H3,(H,19,20,21)
• InChIKey: CGOKPCBRPXQZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• 别名: [1-({[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071041
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1670384
• LogD (pH = 7.4): -0.9677816
• Log P: 1.1109414
• 摩尔折射率: 92.5066 cm^3
• 极化性: 34.84317 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -1.36
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7