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

• ChemBase编号: 598622
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(Cc1cscc1)C
• Canonical SMILES: CCOCc1nc(NC(Cc2cscc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N4OS/c1-3-23-11-17-21-16-5-8-19-7-4-15(16)18(22-17)20-13(2)10-14-6-9-24-12-14/h6,9,12-13,19H,3-5,7-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: STJZQGXTYBRRFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.538153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3659429
• LogD (pH = 7.4): 0.8338694
• Log P: 2.9118638
• 摩尔折射率: 100.683 cm^3
• 极化性: 37.583748 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.2
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 7