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

• ChemBase编号: 628584
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c1(nc(cs1)CCNc1nc(nc2c1CCNCC2)C)c1nccnc1
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2cnccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7S/c1-12-23-15-4-6-19-5-3-14(15)17(24-12)22-7-2-13-11-26-18(25-13)16-10-20-8-9-21-16/h8-11,19H,2-7H2,1H3,(H,22,23,24)
• InChIKey: KBWYFSMPXVKSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(2-pyrazin-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): -2.1072607
• LogD (pH = 7.4): -0.85717434
• Log P: 1.2743428
• 摩尔折射率: 113.0028 cm^3
• 极化性: 38.926662 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: 1.23
• LOG S: -1.93
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5