2-methyl-N-[4-(morpholin-4-yl)butan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 850413
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(CCN1CCOCC1)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1CCNCC2)CCN1CCOCC1
• InChI: InChI=1S/C17H29N5O/c1-13(5-8-22-9-11-23-12-10-22)19-17-15-3-6-18-7-4-16(15)20-14(2)21-17/h13,18H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: GKSUODNJJZMTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(morpholin-4-yl)butan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[4-(morpholin-4-yl)butan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-(1-methyl-3-morpholin-4-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.863213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2515807
• LogD (pH = 7.4): -1.5103234
• Log P: 0.83533967
• 摩尔折射率: 94.9666 cm^3
• 极化性: 35.668633 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.94
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5