N-[(5-methoxy-1H-indol-2-yl)methyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 565085
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C20H25N5O/c1-13-22-19-7-9-25(2)8-6-17(19)20(23-13)21-12-15-10-14-11-16(26-3)4-5-18(14)24-15/h4-5,10-11,24H,6-9,12H2,1-3H3,(H,21,22,23)
• InChIKey: XAGXIMVBLCZBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.984912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12517591
• LogD (pH = 7.4): 1.7176868
• Log P: 2.5760527
• 摩尔折射率: 105.9233 cm^3
• 极化性: 40.45293 Å^3
• 极化表面积: 66.07 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.97
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4