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

• ChemBase编号: 622224
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c1(nc(cs1)CCNc1c2c(ncn1)CCNCC2)c1ncccn1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N7S/c1-5-19-16(20-6-1)17-24-12(10-25-17)2-9-21-15-13-3-7-18-8-4-14(13)22-11-23-15/h1,5-6,10-11,18H,2-4,7-9H2,(H,21,22,23)
• InChIKey: IULNILWOFHDHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7632396
• LogD (pH = 7.4): -0.5639877
• Log P: 1.527422
• 摩尔折射率: 120.0034 cm^3
• 极化性: 36.51426 Å^3
• 极化表面积: 88.51 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.67
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5