N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 736254
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C20H30N6/c1-14(2)12-18(15-6-5-9-22-13-15)23-19-16-7-10-21-11-8-17(16)24-20(25-19)26(3)4/h5-6,9,13-14,18,21H,7-8,10-12H2,1-4H3,(H,23,24,25)
• InChIKey: ZQJDJPHISPQNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(3-methyl-1-pyridin-3-ylbutyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.646048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55320823
• LogD (pH = 7.4): 0.83081204
• Log P: 2.9980087
• 摩尔折射率: 108.8871 cm^3
• 极化性: 40.40512 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.32
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6