2-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 778545
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCC1CCOCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1CCOCC1)CC1CC1
• InChI: InChI=1S/C18H28N4O/c1-2-13(1)11-17-21-16-4-8-19-7-3-15(16)18(22-17)20-12-14-5-9-23-10-6-14/h13-14,19H,1-12H2,(H,20,21,22)
• InChIKey: GUYFIQKETXOFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• Log P: 1.62
• LOG S: -1.88
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 93.8566 cm^3
• 极化性: 35.254086 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4490306
• LogD (pH = 7.4): -0.23390129
• Log P: 1.8927337