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

• ChemBase编号: 671452
• 分子式: C16H21ClN4OS
• 平均质量: 352.88214
• 单一同位素质量: 352.11245999
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1sc(cc1)Cl
• Canonical SMILES: CCOCc1nc(NCc2ccc(s2)Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H21ClN4OS/c1-2-22-10-15-20-13-6-8-18-7-5-12(13)16(21-15)19-9-11-3-4-14(17)23-11/h3-4,18H,2,5-10H2,1H3,(H,19,20,21)
• InChIKey: LZCSPXQMEXVYBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.456453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31135088
• LogD (pH = 7.4): 0.8888348
• Log P: 2.9663332
• 摩尔折射率: 95.258 cm^3
• 极化性: 35.940998 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.02
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6