4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase编号: 387245
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCSCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1cccnc1)N1CCSCC1
• InChI: InChI=1S/C17H21N5S/c1-2-13(12-19-5-1)16-20-15-4-7-18-6-3-14(15)17(21-16)22-8-10-23-11-9-22/h1-2,5,12,18H,3-4,6-11H2
• InChIKey: CEILPAPMBPTPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 2-pyridin-3-yl-4-thiomorpholin-4-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): -1.0844625
• LogD (pH = 7.4): 0.10870626
• Log P: 2.210431
• 摩尔折射率: 106.8135 cm^3
• 极化性: 36.76358 Å^3
• 极化表面积: 53.94 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: 0.63
• LOG S: -1.12
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2