N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 698630
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H25N5S/c1-12-20-14-8-10-19-9-7-13(14)18(21-12)23(2)11-17-22-15-5-3-4-6-16(15)24-17/h19H,3-11H2,1-2H3
• InChIKey: VFYGXBAJYDQHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.118074454
• LogD (pH = 7.4): 1.1137335
• Log P: 3.2386138
• 摩尔折射率: 98.9681 cm^3
• 极化性: 36.975796 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.02
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3