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

• ChemBase编号: 838932
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H25N5O/c1-12-20-15-8-10-19-9-7-14(15)18(21-12)23(2)11-16-13-5-3-4-6-17(13)24-22-16/h19H,3-11H2,1-2H3
• InChIKey: JMSVMNFNZZAVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-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-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-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): -0.62053615
• LogD (pH = 7.4): 0.6117393
• Log P: 2.7368097
• 摩尔折射率: 95.8697 cm^3
• 极化性: 35.191875 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.19
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3