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

• ChemBase编号: 520381
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H30N6O/c1-14-11-16(22-18(20)21-14)25-10-9-23(2)19(13-25)6-5-17(26)24(8-7-19)12-15-3-4-15/h11,15H,3-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: ZHQLHISIJGARER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.018188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5004923
• LogD (pH = 7.4): -0.5971517
• Log P: 0.87720126
• 摩尔折射率: 104.3052 cm^3
• 极化性: 38.91625 Å^3
• 极化表面积: 78.59 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: 1
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3