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

• ChemBase编号: 754208
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(ncc(c1)C)C(CNc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NCC(n2ncc(c2)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-4-25-12-17-22-16-6-8-19-7-5-15(16)18(23-17)20-10-14(3)24-11-13(2)9-21-24/h9,11,14,19H,4-8,10,12H2,1-3H3,(H,20,22,23)
• InChIKey: RDFSMOSIDYNLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.56067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.466534
• LogD (pH = 7.4): -0.26694098
• Log P: 1.8114839
• 摩尔折射率: 112.2432 cm^3
• 极化性: 37.510933 Å^3
• 极化表面积: 76.89 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: 1.54
• LOG S: -2.02
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7