N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 766506
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n1nc(sc1CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C13H18N6S/c1-9-18-19-12(20-9)4-7-15-13-10-2-5-14-6-3-11(10)16-8-17-13/h8,14H,2-7H2,1H3,(H,15,16,17)
• InChIKey: HVOHJLXLKZAUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2180908
• LogD (pH = 7.4): -2.117288
• Log P: -0.033543807
• 摩尔折射率: 82.3753 cm^3
• 极化性: 29.588062 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.57
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4