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

• ChemBase编号: 693636
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCNCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6/c1-14(12-26-11-8-15-4-2-3-5-16(15)13-26)23-19-17-6-9-22-10-7-18(17)24-20(21)25-19/h2-5,14,22H,6-13H2,1H3,(H3,21,23,24,25)
• InChIKey: CQFBDJZWLVOLGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.595446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.15911
• LogD (pH = 7.4): -0.91255623
• Log P: 2.0831344
• 摩尔折射率: 108.9709 cm^3
• 极化性: 40.185627 Å^3

Provided by Chembridge

• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -2.88