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

• ChemBase编号: 637888
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C16H25N5O/c17-9-12-10-21(7-8-22-12)16-13-3-5-18-6-4-14(13)19-15(20-16)11-1-2-11/h11-12,18H,1-10,17H2
• InChIKey: WPWIPVLVXSCVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• 别名: 1-[4-(2-cyclopropyl-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3995886
• LogD (pH = 7.4): -2.831991
• Log P: 0.9736321
• 摩尔折射率: 86.9173 cm^3
• 极化性: 33.100906 Å^3
• 极化表面积: 76.3 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: 2
• Log P: -0.95
• LOG S: 0.41
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3