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

• ChemBase编号: 855174
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1cc2c(OCO2)cc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1ccc2c(c1)OCO2)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-2-8-23-17(3-1)21-25-16-7-10-22-9-6-15(16)20(26-21)24-12-14-4-5-18-19(11-14)28-13-27-18/h1-5,8,11,22H,6-7,9-10,12-13H2,(H,24,25,26)
• InChIKey: ARFLDUHHDFUCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2271584
• LogD (pH = 7.4): 0.9632028
• Log P: 3.053139
• 摩尔折射率: 117.2261 cm^3
• 极化性: 40.962414 Å^3
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.113178

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.91
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4