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

• ChemBase编号: 339863
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c12c(nc(nc1CCN(CC1CC1)CC2)C)NCCc1nccs1
• Canonical SMILES: Cc1nc(NCCc2nccs2)c2c(n1)CCN(CC2)CC1CC1
• InChI: InChI=1S/C18H25N5S/c1-13-21-16-6-10-23(12-14-2-3-14)9-5-15(16)18(22-13)20-7-4-17-19-8-11-24-17/h8,11,14H,2-7,9-10,12H2,1H3,(H,20,21,22)
• InChIKey: XTPOOWVSRZXEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79963696
• LogD (pH = 7.4): 0.9489829
• Log P: 2.4721117
• 摩尔折射率: 99.6729 cm^3
• 极化性: 37.05814 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6