N4-methyl-N4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 759854
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)N)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C20H28N6/c1-25-12-15-6-4-3-5-14(15)11-16(25)13-26(2)19-17-7-9-22-10-8-18(17)23-20(21)24-19/h3-6,16,22H,7-13H2,1-2H3,(H2,21,23,24)
• InChIKey: BBAIJUXQFGKGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.580172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8732343
• LogD (pH = 7.4): -0.66342324
• Log P: 2.361592
• 摩尔折射率: 108.4571 cm^3
• 极化性: 40.185013 Å^3
• 极化表面积: 70.31 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: 1.95
• LOG S: -2.43
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3