1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 637371
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H25N5S/c1-3-15(24-12-1)13-22-8-2-9-23(11-10-22)18-16-4-6-19-7-5-17(16)20-14-21-18/h1,3,12,14,19H,2,4-11,13H2
• InChIKey: NQJMMWZMAMDWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8509645
• LogD (pH = 7.4): -1.0040157
• Log P: 2.2133927
• 摩尔折射率: 100.6172 cm^3
• 极化性: 37.771263 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.64
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3