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

• ChemBase编号: 432340
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1ncnc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C17H22N4OS/c1-2-14(22-9-1)12-20-5-3-15-16(4-6-20)18-13-19-17(15)21-7-10-23-11-8-21/h1-2,9,13H,3-8,10-12H2
• InChIKey: NAFZPDLBTJNSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 7-(2-furylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4258077
• LogD (pH = 7.4): 1.3533312
• Log P: 2.1978853
• 摩尔折射率: 95.8575 cm^3
• 极化性: 35.680405 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.34
• LOG S: -1.75
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3