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

• ChemBase编号: 757813
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCNCC2)CC1CC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H27N5O2S/c1-21(24(2,22)23)10-9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-12-3-4-12/h12,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: WZYIDRPXSQTVQD-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)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[2-(cyclopropylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8479667
• LogD (pH = 7.4): -1.6334628
• Log P: 0.49291897
• 摩尔折射率: 96.4544 cm^3
• 极化性: 36.951176 Å^3
• 极化表面积: 87.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.55
• 极化表面积: 87.22 Å^2