2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 419098
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1c(ncs1)C
• Canonical SMILES: CCOCc1nc(NCCc2scnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N5OS/c1-3-23-10-16-21-14-5-8-18-7-4-13(14)17(22-16)19-9-6-15-12(2)20-11-24-15/h11,18H,3-10H2,1-2H3,(H,19,21,22)
• InChIKey: SSYKPMFHFVHVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.587162
• LogD (pH = 7.4): -0.3863036
• Log P: 1.6925055
• 摩尔折射率: 98.8528 cm^3
• 极化性: 36.643246 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 1.56
• LOG S: -2.06
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7