N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 823807
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CC2(OC1)CCCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H24N4O/c1-2-6-16(5-1)9-12(10-21-16)20-15-13-3-7-17-8-4-14(13)18-11-19-15/h11-12,17H,1-10H2,(H,18,19,20)
• InChIKey: XCBBROOCCRMEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-1-oxaspiro[4.4]non-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.50187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9699217
• LogD (pH = 7.4): -0.8690276
• Log P: 1.21339
• 摩尔折射率: 83.8773 cm^3
• 极化性: 31.650309 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.26
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2