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

• ChemBase编号: 412835
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1n(c2c(c1CNc1nc(nc3c1CCNCC3)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(C)nc3c1CCNCC3)nn2C
• InChI: InChI=1S/C19H24N6/c1-12-4-5-18-15(10-12)17(24-25(18)3)11-21-19-14-6-8-20-9-7-16(14)22-13(2)23-19/h4-5,10,20H,6-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: QNCMFWKVGKXNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.300863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9060512
• LogD (pH = 7.4): 0.33639622
• Log P: 2.4662964
• 摩尔折射率: 112.9515 cm^3
• 极化性: 38.72803 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.31
• LOG S: -2.62
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3