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

• ChemBase编号: 734603
• 分子式: C13H20N8
• 平均质量: 288.3515
• 单一同位素质量: 288.18109268
• SMILES: n1n[nH]c(n1)CCCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCCc2nnn[nH]2)c2c(n1)CCNCC2
• InChI: InChI=1S/C13H20N8/c1-9-16-11-5-8-14-7-4-10(11)13(17-9)15-6-2-3-12-18-20-21-19-12/h14H,2-8H2,1H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: IWQXNHUWBUVDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -0.38
• LOG S: -1.28

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.289995
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7379379
• LogD (pH = 7.4): -1.5110983
• Log P: -1.5176146
• 摩尔折射率: 84.2434 cm^3
• 极化性: 29.589342 Å^3
• 极化表面积: 104.3 Å^2