2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 579587
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1CCNc1nc(nc2c1CCNCC2)CC1CC1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C18H26N6O2/c1-25-11-16-22-17(26-24-16)6-9-20-18-13-4-7-19-8-5-14(13)21-15(23-18)10-12-2-3-12/h12,19H,2-11H2,1H3,(H,20,21,23)
• InChIKey: QZRCICFNQDKARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6006312
• LogD (pH = 7.4): -0.385552
• Log P: 1.74104
• 摩尔折射率: 100.896 cm^3
• 极化性: 36.96793 Å^3
• 极化表面积: 97.99 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: 7
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.41
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 8