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

• ChemBase编号: 499984
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(nc2c1CCN(C(=O)C1(CCNCC1)C)CC2)N)NC(C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCN(CC2)C(=O)C1(C)CCNCC1)C
• InChI: InChI=1S/C18H30N6O/c1-12(2)21-15-13-4-10-24(11-5-14(13)22-17(19)23-15)16(25)18(3)6-8-20-9-7-18/h12,20H,4-11H2,1-3H3,(H3,19,21,22,23)
• InChIKey: SJUDPQOEGLCHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methylpiperidine-4-carbonyl)-N4-(propan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-isopropyl-7-(4-methylpiperidine-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-isopropyl-7-[(4-methylpiperidin-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.72029
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4307234
• LogD (pH = 7.4): -1.7675083
• Log P: 0.9264706
• 摩尔折射率: 102.2767 cm^3
• 极化性: 37.87495 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3