N4-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 411467
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc2c(scc2)cc1
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)ccs3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N5S/c18-17-21-14-4-7-19-6-3-13(14)16(22-17)20-10-11-1-2-15-12(9-11)5-8-23-15/h1-2,5,8-9,19H,3-4,6-7,10H2,(H3,18,20,21,22)
• InChIKey: SKBOLBLITBQWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1-benzothiophen-5-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(1-benzothien-5-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.59501
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1958756
• LogD (pH = 7.4): 0.30597594
• Log P: 2.484051
• 摩尔折射率: 96.5635 cm^3
• 极化性: 36.417675 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.94
• LOG S: -3.93
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3