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

• ChemBase编号: 741984
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c12c(nc(nc1CCN(CC2)C)C)NCCCc1c(ncs1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCCc1scnc1C)C
• InChI: InChI=1S/C17H25N5S/c1-12-16(23-11-19-12)5-4-8-18-17-14-6-9-22(3)10-7-15(14)20-13(2)21-17/h11H,4-10H2,1-3H3,(H,18,20,21)
• InChIKey: VKCLPJUEZSYHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31070656
• LogD (pH = 7.4): 1.5401394
• Log P: 2.4004862
• 摩尔折射率: 97.5901 cm^3
• 极化性: 35.861534 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.81
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5