N2-cyclopropyl-N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 858285
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c(nc2c(c1NCc1nc(on1)COC)CCNCC2)NC1CC1
• Canonical SMILES: COCc1onc(n1)CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H23N7O2/c1-24-9-14-21-13(23-25-14)8-18-15-11-4-6-17-7-5-12(11)20-16(22-15)19-10-2-3-10/h10,17H,2-9H2,1H3,(H2,18,19,20,22)
• InChIKey: AGFHJFCWIIXXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.043018
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9313228
• LogD (pH = 7.4): -1.4747722
• Log P: 0.70291233
• 摩尔折射率: 96.9489 cm^3
• 极化性: 34.610252 Å^3
• 极化表面积: 110.02 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: 7
• 质子供体: 3
• Log P: -1.36
• LOG S: -0.86
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 7