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

• ChemBase编号: 846029
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C17H28N6O/c18-6-3-13-11-23(9-10-24-13)16-14-4-7-19-8-5-15(14)21-17(22-16)20-12-1-2-12/h12-13,19H,1-11,18H2,(H,20,21,22)
• InChIKey: DVRIISHQZABBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060026
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.1110377
• LogD (pH = 7.4): -4.3260913
• Log P: 0.39033005
• 摩尔折射率: 97.1101 cm^3
• 极化性: 36.161926 Å^3
• 极化表面积: 88.33 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: 3
• Log P: -1.21
• LOG S: 0.42
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5