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

• ChemBase编号: 493130
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: n1c(nc2c(c1NCCCc1c(ncs1)C)CCNCC2)c1ncccc1
• Canonical SMILES: Cc1ncsc1CCCNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C20H24N6S/c1-14-18(27-13-24-14)6-4-10-23-19-15-7-11-21-12-8-16(15)25-20(26-19)17-5-2-3-9-22-17/h2-3,5,9,13,21H,4,6-8,10-12H2,1H3,(H,23,25,26)
• InChIKey: NCSWRJSMTMLKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29333636
• LogD (pH = 7.4): 0.89808375
• Log P: 2.989216
• 摩尔折射率: 120.5532 cm^3
• 极化性: 41.635876 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.17
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6