{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}methanamine

• ChemBase编号: 558496
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H24N6O/c19-10-14-12-24(8-9-25-14)18-15-3-6-20-7-4-16(15)22-17(23-18)13-2-1-5-21-11-13/h1-2,5,11,14,20H,3-4,6-10,12,19H2
• InChIKey: KLXNLTCWYNZWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}methanamine
• 别名: 1-[4-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.488019
• LogD (pH = 7.4): -2.9216144
• Log P: 0.8680074
• 摩尔折射率: 108.1479 cm^3
• 极化性: 37.75792 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -0.87
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3