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

• ChemBase编号: 659682
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c2c(nc(n1)C)CCN(c1nnc(cc1)C)CC2)NC1CCSC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CSCC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H24N6S/c1-12-3-4-17(23-22-12)24-8-5-15-16(6-9-24)19-13(2)20-18(15)21-14-7-10-25-11-14/h3-4,14H,5-11H2,1-2H3,(H,19,20,21)
• InChIKey: QHOVIJFASYNVQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.465134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1261634
• LogD (pH = 7.4): 2.055247
• Log P: 2.0967088
• 摩尔折射率: 106.7351 cm^3
• 极化性: 38.33755 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3