4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 651665
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N5S/c1-5-18-6-2-16-15(1)17(20-13-19-16)22-7-3-14(4-8-22)21-9-11-23-12-10-21/h13-14,18H,1-12H2
• InChIKey: BHDLCTREWXYKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)thiomorpholine
• 别名: 4-(4-thiomorpholin-4-ylpiperidin-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): -5.0945997
• LogD (pH = 7.4): -2.2677104
• Log P: 1.0569237
• 摩尔折射率: 99.0104 cm^3
• 极化性: 37.386276 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.08
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2