1,9-dimethyl-4-[4-(methylamino)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 748515
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(ccn1)NC)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CNc1ccnc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H26N6O/c1-17-13-5-8-18-15(19-13)22-11-10-21(3)16(12-22)6-4-14(23)20(2)9-7-16/h5,8H,4,6-7,9-12H2,1-3H3,(H,17,18,19)
• InChIKey: FWELUVNARCGDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(methylamino)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[4-(methylamino)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(methylamino)-2-pyrimidinyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7520306
• LogD (pH = 7.4): -0.52941066
• Log P: 0.2669579
• 摩尔折射率: 93.2651 cm^3
• 极化性: 34.20184 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.39
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2