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

• ChemBase编号: 575810
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(nc2c(c1NCc1c(nns1)C)CCNCC2)c1cnccc1
• Canonical SMILES: Cc1nnsc1CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C17H19N7S/c1-11-15(25-24-23-11)10-20-17-13-4-7-18-8-5-14(13)21-16(22-17)12-3-2-6-19-9-12/h2-3,6,9,18H,4-5,7-8,10H2,1H3,(H,20,21,22)
• InChIKey: MQXCYRCCWSUOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.434364
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6231707
• LogD (pH = 7.4): -0.4327095
• Log P: 1.673468
• 摩尔折射率: 110.5048 cm^3
• 极化性: 37.18954 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.43
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4