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

• ChemBase编号: 822450
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1c(nns1)C
• Canonical SMILES: Cc1nnsc1CNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C17H19N7S/c1-11-15(25-24-23-11)10-20-16-12-5-8-18-9-6-13(12)21-17(22-16)14-4-2-3-7-19-14/h2-4,7,18H,5-6,8-10H2,1H3,(H,20,21,22)
• InChIKey: ICBQLMHDDVRPRZ-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-2-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-2-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-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.244537
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2196615
• LogD (pH = 7.4): -0.029137826
• Log P: 2.060581
• 摩尔折射率: 110.1328 cm^3
• 极化性: 37.196007 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: 0.76
• LOG S: -1.42
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4