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

• ChemBase编号: 518359
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(c2c(nc1c1ncccc1)CCN(CC2)C)NCc1nc([nH]n1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1n[nH]c(n1)C)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-12-21-16(25-24-12)11-20-17-13-6-9-26(2)10-7-14(13)22-18(23-17)15-5-3-4-8-19-15/h3-5,8H,6-7,9-11H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: XWNSLGONVLEWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.155499
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7938483
• LogD (pH = 7.4): 0.97641623
• Log P: 1.7340796
• 摩尔折射率: 113.5668 cm^3
• 极化性: 38.03187 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.11
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4