4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 596654
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)14-10-15(22-19(20)21-14)18(24)23-8-5-9-26-17-13(11-23)6-4-7-16(17)25-3/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,20,21,22)
• InChIKey: CJAHLLLZYZMKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)pyrimidin-2-amine
• 别名: 4-isopropyl-6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.130375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2554424
• LogD (pH = 7.4): 2.2558901
• Log P: 2.2558959
• 摩尔折射率: 100.0968 cm^3
• 极化性: 37.40933 Å^3
• 极化表面积: 90.57 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 3