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

• ChemBase编号: 350245
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1nc2c([nH]1)c(C)ccc2)C)C
• InChI: InChI=1S/C20H26N6/c1-13-6-5-7-17-19(13)24-18(23-17)12-26(4)20-15-8-10-25(3)11-9-16(15)21-14(2)22-20/h5-7H,8-12H2,1-4H3,(H,23,24)
• InChIKey: RKBGXNYRKAPYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.855093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44569355
• LogD (pH = 7.4): 2.615777
• Log P: 3.4157789
• 摩尔折射率: 106.0096 cm^3
• 极化性: 40.66075 Å^3
• 极化表面积: 60.94 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: 3.09
• LOG S: -3.39
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3