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

• ChemBase编号: 484134
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1nc(cs1)C)C
• Canonical SMILES: CCOCc1nc(NC(c2scc(n2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N5OS/c1-4-23-9-15-21-14-6-8-18-7-5-13(14)16(22-15)20-12(3)17-19-11(2)10-24-17/h10,12,18H,4-9H2,1-3H3,(H,20,21,22)
• InChIKey: HWGINWLDPRXPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.753332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3122013
• LogD (pH = 7.4): -0.11105077
• Log P: 1.9653541
• 摩尔折射率: 98.0242 cm^3
• 极化性: 36.721992 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.59
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6