9-(cyclopropylmethyl)-4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 827201
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H29N7O/c1-23-8-9-25(15-10-14(19)21-17(20)22-15)12-18(23)5-4-16(26)24(7-6-18)11-13-2-3-13/h10,13H,2-9,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: MZLYNIZKOGIYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 17.077961
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3666875
• LogD (pH = 7.4): -0.4362473
• Log P: 0.5113627
• 摩尔折射率: 104.7276 cm^3
• 极化性: 38.300255 Å^3
• 极化表面积: 104.61 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3