1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 673014
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H26N6S/c1-13-20-17-4-6-19-5-3-16(17)18(21-13)24-9-7-23(8-10-24)11-15-12-25-14(2)22-15/h12,19H,3-11H2,1-2H3
• InChIKey: SHROPJBPXKGASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

Provided by Chembridge

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.07

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1661513
• LogD (pH = 7.4): -0.34798947
• Log P: 1.7937772
• 摩尔折射率: 102.6132 cm^3
• 极化性: 38.583504 Å^3
• 极化表面积: 57.18 Å^2