N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 696683
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(c2c(nc1CC1CC1)CCNCC2)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O/c1-11(22)18-8-9-19-16-13-4-6-17-7-5-14(13)20-15(21-16)10-12-2-3-12/h12,17H,2-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: BEFSQJGEBBSGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
• 别名: N-(2-{[2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.596295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.712248
• LogD (pH = 7.4): -1.4978122
• Log P: 0.62857693
• 摩尔折射率: 87.9567 cm^3
• 极化性: 32.82391 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.76
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6