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

• ChemBase编号: 729971
• 分子式: C15H22N6S2
• 平均质量: 350.50538
• 单一同位素质量: 350.13473673
• SMILES: s1c(nnc1C)SCCCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCCSc2nnc(s2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H22N6S2/c1-10-18-13-5-8-16-7-4-12(13)14(19-10)17-6-3-9-22-15-21-20-11(2)23-15/h16H,3-9H2,1-2H3,(H,17,18,19)
• InChIKey: TWMPICBSGWHGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-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): -1.9030918
• LogD (pH = 7.4): -0.6526326
• Log P: 1.4789724
• 摩尔折射率: 99.5965 cm^3
• 极化性: 36.345127 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.01
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6